N-[2-(azepan-1-yl)ethyl]-1-cyclopentyl-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 579196
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: N1(CC(C(=O)N(CCN2CCCCCC2)C)CCC1=O)C1CCCC1
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)C1CCCC1)CCN1CCCCCC1
• InChI: InChI=1S/C20H35N3O2/c1-21(14-15-22-12-6-2-3-7-13-22)20(25)17-10-11-19(24)23(16-17)18-8-4-5-9-18/h17-18H,2-16H2,1H3
• InChIKey: WCXSRDLYZYTWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-1-cyclopentyl-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-1-cyclopentyl-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(1-azepanyl)ethyl]-1-cyclopentyl-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3917559
• LogD (pH = 7.4): 0.23015793
• Log P: 1.7759781
• 摩尔折射率: 100.6324 cm^3
• 极化性: 39.32225 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -2.56
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5