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

• ChemBase编号: 859901
• 分子式: C23H39N5O
• 平均质量: 401.58866
• 单一同位素质量: 401.31546089
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)(C)C)C
• InChI: InChI=1S/C23H39N5O/c1-23(2,18-26(3)4)25-22(29)20-8-6-12-28(17-20)21-9-13-27(14-10-21)16-19-7-5-11-24-15-19/h5,7,11,15,20-21H,6,8-10,12-14,16-18H2,1-4H3,(H,25,29)
• InChIKey: WRJHLUUDRXIGQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.898812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.6839104
• LogD (pH = 7.4): -3.0668972
• Log P: 1.085324
• 摩尔折射率: 119.9178 cm^3
• 极化性: 46.91637 Å^3
• 极化表面积: 51.71 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.67
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7