N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase ID: 598244
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)CN2CCC(CC2)c2ccccc2)cc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C24H29N3O2/c28-23(18-26-15-12-21(13-16-26)20-5-2-1-3-6-20)25-17-19-8-10-22(11-9-19)27-14-4-7-24(27)29/h1-3,5-6,8-11,21H,4,7,12-18H2,(H,25,28)
• InChIKey: RUQWTKAJSHRWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC Traditional name: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide
• Synonyms: N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-2-(4-phenyl-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.40226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27600762
• LogD (pH = 7.4): 1.9663495
• Log P: 2.409328
• Molar Refractivity: 115.064 cm^3
• Polarizability: 44.41842 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -4.18
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6