N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-3-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide

Update Time: 2025-04-25 16:33:36

	Common Name	N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-3-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide	English Name	N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-3-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
	CAS NO.	N/A	Molecular Weight	520.6
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₉H₃₃FN₄O₄	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-3-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide

Molecular Formula	C29H33FN4O4
Molecular Weight	520.6
Exact Mass	520.24858371
LogP	2.90
Standard SMILES	CC(=O)NC(Cc1cc(F)cc(OCCc2cccnc2)c1)C(O)C1NCCN(Cc2ccccc2)C1=O
Canonical SMILES	CC(=O)NC(CC1=CC(=CC(=C1)F)OCCC2=CN=CC=C2)C(C3C(=O)N(CCN3)CC4=CC=CC=C4)O
Isomeric SMILES	CC(=O)N[C@@H](CC1=CC(=CC(=C1)F)OCCC2=CN=CC=C2)[C@@H]([C@H]3C(=O)N(CCN3)CC4=CC=CC=C4)O
Standard InChI Identifier	InChI=1S/C29H33FN4O4/c1-20(35)33-26(28(36)27-29(37)34(12-11-32-27)19-22-6-3-2-4-7-22)16-23-14-24(30)17-25(15-23)38-13-9-21-8-5-10-31-18-21/h2-8,10,14-15,17-18,26-28,32,36H,9,11-13,16,19H2,1H3,(H,33,35)/t26-,27-,28-/m0/s1
Standard InChI Key	ZFQVCSJYJDFEIZ-KCHLEUMXSA-N
Compound Complexity	752.00
computational chemistry	Hydrogen Bond Acceptor Count：7 Hydrogen Bond Donor Count：3 Rotatable Bond Count：11 Heavy Atom Count：38 Total Chiral Atom Count：3 Defined Chiral Atom Count：3 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：520.24858371