1-(cyclohexylmethyl)-6-oxo-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 623564
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1cnccc1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCc1cccnc1
• InChI: InChI=1S/C20H29N3O2/c24-19-9-8-18(15-23(19)14-17-5-2-1-3-6-17)20(25)22-12-10-16-7-4-11-21-13-16/h4,7,11,13,17-18H,1-3,5-6,8-10,12,14-15H2,(H,22,25)
• InChIKey: ISNCCGSVEAJOCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(3-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.656205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7028742
• LogD (pH = 7.4): 1.7924604
• Log P: 1.793766
• 摩尔折射率: 97.5161 cm^3
• 极化性: 38.01079 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.46
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6