1-cycloheptyl-6-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 496563
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(CC(C(=O)NCc2cc(N3CCCC3)ccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C24H35N3O2/c28-23-13-12-20(18-27(23)21-9-3-1-2-4-10-21)24(29)25-17-19-8-7-11-22(16-19)26-14-5-6-15-26/h7-8,11,16,20-21H,1-6,9-10,12-15,17-18H2,(H,25,29)
• InChIKey: HJWLLAPJDDREIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-[3-(1-pyrrolidinyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.809581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2727568
• LogD (pH = 7.4): 3.364864
• Log P: 3.3661745
• 摩尔折射率: 116.7578 cm^3
• 极化性: 44.84258 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5