N-[2-(azepan-1-yl)ethyl]-N-methyl-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 424327
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C1(C(=O)N(CCN2CCCCCC2)C)CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C24H37N3O2/c1-25(18-19-26-15-7-2-3-8-16-26)24(29)22-13-14-23(28)27(20-22)17-9-12-21-10-5-4-6-11-21/h4-6,10-11,22H,2-3,7-9,12-20H2,1H3
• InChIKey: WYERSZKBWYVWDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2887547
• LogD (pH = 7.4): 1.3331591
• Log P: 2.8789792
• 摩尔折射率: 118.1878 cm^3
• 极化性: 45.966072 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: 4.14
• LOG S: -3.27
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8