1-cyclohexyl-N-[2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 553918
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(CCC(C(=O)NCCc2cnccc2)CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCCc1cccnc1
• InChI: InChI=1S/C19H29N3O/c23-19(21-12-8-16-5-4-11-20-15-16)17-9-13-22(14-10-17)18-6-2-1-3-7-18/h4-5,11,15,17-18H,1-3,6-10,12-14H2,(H,21,23)
• InChIKey: UFTSKAHIGQCJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[2-(3-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.824119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2846798
• LogD (pH = 7.4): -0.36875024
• Log P: 2.274746
• 摩尔折射率: 93.3138 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: 2.28
• LOG S: -2.15
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5