N-cyclohexyl-4-[2-(phenylcarbamoyl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 491355
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1ccccc1)NC1CCCCC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c25-20(22-18-7-3-1-4-8-18)12-11-17-13-15-24(16-14-17)21(26)23-19-9-5-2-6-10-19/h1,3-4,7-8,17,19H,2,5-6,9-16H2,(H,22,25)(H,23,26)
• InChIKey: VTDHJRUZSLEZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[2-(phenylcarbamoyl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-[2-(phenylcarbamoyl)ethyl]piperidine-1-carboxamide
• 别名: 4-(3-anilino-3-oxopropyl)-N-cyclohexyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.173584
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2470467
• LogD (pH = 7.4): 3.2470474
• Log P: 3.2470477
• 摩尔折射率: 104.6822 cm^3
• 极化性: 40.034573 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.8
• LOG S: -5.83
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5