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

• ChemBase编号: 350750
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: C(=O)(NC(C(C)C)C(C)C)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: CC(C(C(C)C)NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C24H40N4O/c1-18(2)23(19(3)4)26-24(29)21-8-6-12-28(17-21)22-9-13-27(14-10-22)16-20-7-5-11-25-15-20/h5,7,11,15,18-19,21-23H,6,8-10,12-14,16-17H2,1-4H3,(H,26,29)
• InChIKey: GSZSPWNXSPQXTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6676008
• LogD (pH = 7.4): 0.27238762
• Log P: 2.9179013
• 摩尔折射率: 120.0003 cm^3
• 极化性: 47.236477 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: 2.76
• LOG S: -3.18
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7