1-cycloheptyl-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide

• ChemBase编号: 772278
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(CC(C(=O)NC2(CC2)c2ccccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C22H30N2O2/c25-20-13-12-17(16-24(20)19-10-6-1-2-7-11-19)21(26)23-22(14-15-22)18-8-4-3-5-9-18/h3-5,8-9,17,19H,1-2,6-7,10-16H2,(H,23,26)
• InChIKey: CNDLHCTWMLNPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-(1-phenylcyclopropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Log P: 3.2416663
• 摩尔折射率: 101.889 cm^3
• 极化性: 40.019978 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.0813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.241666
• LogD (pH = 7.4): 3.2416663

Provided by Chembridge

• Log P: 3.81
• LOG S: -4.72
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1