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

• ChemBase编号: 643266
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1(CC(C(=O)NCCC(C)(C)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCC(C)(C)C
• InChI: InChI=1S/C23H38N4O/c1-23(2,3)10-12-25-22(28)20-7-5-13-27(18-20)21-8-14-26(15-9-21)17-19-6-4-11-24-16-19/h4,6,11,16,20-21H,5,7-10,12-15,17-18H2,1-3H3,(H,25,28)
• InChIKey: WBVNEHLYWATWTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.175978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3020222
• LogD (pH = 7.4): -0.4365232
• Log P: 2.280493
• 摩尔折射率: 115.739 cm^3
• 极化性: 45.391872 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.79
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7