N-[(4-hydroxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 835127
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)CCC1)CCC(=O)N(Cc1cnccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)CCN1CCCC1=O)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c24-18-7-5-16(6-8-18)14-23(15-17-3-1-10-21-13-17)20(26)9-12-22-11-2-4-19(22)25/h1,3,5-8,10,13,24H,2,4,9,11-12,14-15H2
• InChIKey: UFQWJPQZRWBPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: N-[(4-hydroxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: N-(4-hydroxybenzyl)-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.488857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8548742
• LogD (pH = 7.4): 0.9226668
• Log P: 0.9271808
• Molar Refractivity: 98.6034 cm^3
• Polarizability: 37.88836 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -1.4
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 7