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

• ChemBase编号: 840142
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(CC(C)(C)C)C
• Canonical SMILES: O=C(N(CC(C)(C)C)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H38N4O/c1-23(2,3)18-25(4)22(28)20-8-6-12-27(17-20)21-9-13-26(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
• InChIKey: AXQKDOYZZVOGRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3824608
• LogD (pH = 7.4): -0.5215265
• Log P: 2.215508
• 摩尔折射率: 115.8807 cm^3
• 极化性: 45.391872 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.19
• LOG S: -2.59
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6