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

• ChemBase编号: 603278
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)C(CC)(C)C
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1)(C)C
• InChI: InChI=1S/C23H36N4O2/c1-4-23(2,3)22(29)26-13-9-20(10-14-26)27-12-6-8-19(17-27)21(28)25-16-18-7-5-11-24-15-18/h5,7,11,15,19-20H,4,6,8-10,12-14,16-17H2,1-3H3,(H,25,28)
• InChIKey: HWSHOINYJHRGEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.609721
• LogD (pH = 7.4): -0.2601501
• Log P: 1.8405273
• 摩尔折射率: 115.4163 cm^3
• 极化性: 45.05982 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: 1.65
• LOG S: -2.23
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6