1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(6-methylpyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 558756
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3nc(ccc3)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1cccc(n1)C
• InChI: InChI=1S/C23H34N4O2/c1-17-4-2-6-20(25-17)9-12-24-22(28)19-5-3-13-27(16-19)21-10-14-26(15-11-21)23(29)18-7-8-18/h2,4,6,18-19,21H,3,5,7-16H2,1H3,(H,24,28)
• InChIKey: KYQOUSKLSIQHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(6-methylpyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(6-methylpyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[2-(6-methylpyridin-2-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.59872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7518356
• LogD (pH = 7.4): -1.2927899
• Log P: 0.82607317
• 摩尔折射率: 113.2808 cm^3
• 极化性: 44.257866 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.75
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6