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

• ChemBase编号: 525685
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c(CN3CCCC3)cccc2)C)C1)CCc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccccc1CN1CCCC1)C)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C27H35N3O2/c1-28(19-23-11-5-6-12-24(23)20-29-16-7-8-17-29)27(32)25-13-14-26(31)30(21-25)18-15-22-9-3-2-4-10-22/h2-6,9-12,25H,7-8,13-21H2,1H3
• InChIKey: GHHXEXPYLPXTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-1-(2-phenylethyl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-1-(2-phenylethyl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-(2-phenylethyl)-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): -0.02444977
• LogD (pH = 7.4): 1.5534571
• Log P: 3.1924987
• 摩尔折射率: 129.521 cm^3
• 极化性: 50.038204 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8