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

• ChemBase编号: 598244
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.40226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27600762
• LogD (pH = 7.4): 1.9663495
• Log P: 2.409328
• 摩尔折射率: 115.064 cm^3
• 极化性: 44.41842 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.18
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6