1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 643830
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)C(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C(C)(C)C)NCc1ccccn1
• InChI: InChI=1S/C22H34N4O2/c1-22(2,3)21(28)25-13-9-19(10-14-25)26-12-6-7-17(16-26)20(27)24-15-18-8-4-5-11-23-18/h4-5,8,11,17,19H,6-7,9-10,12-16H2,1-3H3,(H,24,27)
• InChIKey: UKTCMUNFOUGVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.68

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.184983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9152896
• LogD (pH = 7.4): -0.6005722
• Log P: 1.4774305
• 摩尔折射率: 110.2931 cm^3
• 极化性: 43.219173 Å^3
• 极化表面积: 65.54 Å^2