1-cyclopentanecarbonyl-N-[2-(3-methylpyridin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 462948
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCCc2ncccc2C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCc1ncccc1C
• InChI: InChI=1S/C20H29N3O2/c1-15-5-4-11-21-18(15)8-12-22-19(24)16-9-13-23(14-10-16)20(25)17-6-2-3-7-17/h4-5,11,16-17H,2-3,6-10,12-14H2,1H3,(H,22,24)
• InChIKey: UCJAJIRDOKCCMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.702511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7833704
• LogD (pH = 7.4): 1.9125997
• Log P: 1.9145482
• 摩尔折射率: 97.6354 cm^3
• 极化性: 37.935097 Å^3
• 极化表面积: 62.3 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: 1.59
• LOG S: -1.76
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5