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

• ChemBase编号: 592148
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(=O)CCC(C(=O)NCCC2=CCCCC2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C23H32N2O2/c26-22-14-13-21(23(27)24-16-15-20-10-5-2-6-11-20)18-25(22)17-7-12-19-8-3-1-4-9-19/h1,3-4,8-10,21H,2,5-7,11-18H2,(H,24,27)
• InChIKey: AWBLVHNXLDVFGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.900795
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4170423
• LogD (pH = 7.4): 3.4170425
• Log P: 3.4170425
• 摩尔折射率: 109.802 cm^3
• 极化性: 42.357697 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.92
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8