1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 458689
• 分子式: C26H39N3O2
• 平均质量: 425.60676
• 单一同位素质量: 425.3042275
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c(CN3CCCC3)cccc2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1CN1CCCC1)C)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C26H39N3O2/c1-27(18-22-11-5-6-12-23(22)19-28-15-7-8-16-28)26(31)24-13-14-25(30)29(20-24)17-21-9-3-2-4-10-21/h5-6,11-12,21,24H,2-4,7-10,13-20H2,1H3
• InChIKey: YTIDRDRBMJMXCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[2-(1-pyrrolidinylmethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07669907
• LogD (pH = 7.4): 1.6546061
• Log P: 3.2936475
• 摩尔折射率: 125.8984 cm^3
• 极化性: 48.91387 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.16
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7