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

• ChemBase编号: 506974
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CC(C)(C)C)NCc1cccnc1
• InChI: InChI=1S/C23H36N4O2/c1-23(2,3)14-21(28)26-12-8-20(9-13-26)27-11-5-7-19(17-27)22(29)25-16-18-6-4-10-24-15-18/h4,6,10,15,19-20H,5,7-9,11-14,16-17H2,1-3H3,(H,25,29)
• InChIKey: SWWGIDVNWLRVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(3,3-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): -2.1216545
• LogD (pH = 7.4): -0.77208465
• Log P: 1.3285929
• 摩尔折射率: 115.3645 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