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

• ChemBase编号: 435699
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(CC(C(=O)N(Cc2c(CN3CCCC3)cccc2)C)CCC1=O)C1CCCC1
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)C1CCCC1)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C24H35N3O2/c1-25(16-19-8-2-3-9-20(19)17-26-14-6-7-15-26)24(29)21-12-13-23(28)27(18-21)22-10-4-5-11-22/h2-3,8-9,21-22H,4-7,10-18H2,1H3
• InChIKey: ATBHOYQKQNWJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-6-oxo-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-6-oxo-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-cyclopentyl-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): -0.6828824
• LogD (pH = 7.4): 0.8950247
• Log P: 2.5340662
• 摩尔折射率: 116.5666 cm^3
• 极化性: 45.227608 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.95
• LOG S: -2.94
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6