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

• ChemBase编号: 364263
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NC(C2=CCCCC2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NC(C1=CCCCC1)C
• InChI: InChI=1S/C20H32N2O2/c1-15(16-7-3-2-4-8-16)21-19(23)17-11-13-22(14-12-17)20(24)18-9-5-6-10-18/h7,15,17-18H,2-6,8-14H2,1H3,(H,21,23)
• InChIKey: IYLBXJCHGSMZAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 96.8981 cm^3
• 极化性: 37.553074 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: 15.799943
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7790728
• LogD (pH = 7.4): 2.779074
• Log P: 2.779074

Provided by Chembridge

• 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
• Log P: 3.27
• LOG S: -4.42