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

• ChemBase编号: 580656
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(CC(C)(C)C)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C24H40N4O/c1-5-27(19-24(2,3)4)23(29)21-9-7-13-28(18-21)22-10-14-26(15-11-22)17-20-8-6-12-25-16-20/h6,8,12,16,21-22H,5,7,9-11,13-15,17-19H2,1-4H3
• InChIKey: LXBOAVSCJSVNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethylpropyl)-N-ethyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2,2-dimethylpropyl)-N-ethyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2,2-dimethylpropyl)-N-ethyl-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): -2.0289567
• LogD (pH = 7.4): -0.10229745
• Log P: 2.572316
• 摩尔折射率: 120.6293 cm^3
• 极化性: 47.236477 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.72
• LOG S: -3.14
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7