1-(piperidin-1-yl)-N-[2-(pyridin-3-yl)ethyl]cyclohexane-1-carboxamide

• ChemBase编号: 344662
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C1(N2CCCCC2)(C(=O)NCCc2cnccc2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCCC1)NCCc1cccnc1
• InChI: InChI=1S/C19H29N3O/c23-18(21-13-9-17-8-7-12-20-16-17)19(10-3-1-4-11-19)22-14-5-2-6-15-22/h7-8,12,16H,1-6,9-11,13-15H2,(H,21,23)
• InChIKey: AQKQRONJGUHAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-N-[2-(pyridin-3-yl)ethyl]cyclohexane-1-carboxamide
• IUPAC传统名: 1-(piperidin-1-yl)-N-[2-(pyridin-3-yl)ethyl]cyclohexane-1-carboxamide
• 别名: 1-piperidin-1-yl-N-(2-pyridin-3-ylethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.514244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54526603
• LogD (pH = 7.4): 1.1060406
• Log P: 2.758132
• 摩尔折射率: 93.1983 cm^3
• 极化性: 36.492172 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.26
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5