1-cycloheptyl-N-[2-(naphthalen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 498620
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1(CC(C(=O)NCCc2cc3c(cc2)cccc3)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H32N2O2/c28-24-14-13-22(18-27(24)23-9-3-1-2-4-10-23)25(29)26-16-15-19-11-12-20-7-5-6-8-21(20)17-19/h5-8,11-12,17,22-23H,1-4,9-10,13-16,18H2,(H,26,29)
• InChIKey: MICJDQJKVJZNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[2-(naphthalen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[2-(naphthalen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[2-(2-naphthyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.032944
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1304708
• LogD (pH = 7.4): 4.130471
• Log P: 4.130471
• 摩尔折射率: 115.9934 cm^3
• 极化性: 46.445976 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.68
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5