N-[1-(cyclohex-1-en-1-yl)ethyl]-1-cyclopropanecarbonylpiperidine-4-carboxamide

• ChemBase编号: 426406
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N1CCC(C(=O)NC(C2=CCCCC2)C)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NC(C1=CCCCC1)C
• InChI: InChI=1S/C18H28N2O2/c1-13(14-5-3-2-4-6-14)19-17(21)15-9-11-20(12-10-15)18(22)16-7-8-16/h5,13,15-16H,2-4,6-12H2,1H3,(H,19,21)
• InChIKey: PXYNQEWSYCOYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-cyclopropanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-cyclopropanecarbonylpiperidine-4-carboxamide
• 别名: N-[1-(1-cyclohexen-1-yl)ethyl]-1-(cyclopropylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.733736
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.889936
• LogD (pH = 7.4): 1.8899367
• Log P: 1.8899367
• 摩尔折射率: 87.6961 cm^3
• 极化性: 33.871086 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.25
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4