1-cyclopentanecarbonyl-N-[cyclopropyl(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 533562
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N(C(=O)C1CCN(C(=O)C2CCCC2)CC1)C(C1CC1)c1nc(ccc1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NC(c1cccc(n1)C)C1CC1
• InChI: InChI=1S/C22H31N3O2/c1-15-5-4-8-19(23-15)20(16-9-10-16)24-21(26)17-11-13-25(14-12-17)22(27)18-6-2-3-7-18/h4-5,8,16-18,20H,2-3,6-7,9-14H2,1H3,(H,24,26)
• InChIKey: MSBYDXAWBYTQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[cyclopropyl(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[cyclopropyl(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[cyclopropyl(6-methyl-2-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.577102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2182584
• LogD (pH = 7.4): 2.2870638
• Log P: 2.2880177
• 摩尔折射率: 104.1736 cm^3
• 极化性: 40.887535 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: 1.92
• LOG S: -2.23
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5