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

• ChemBase编号: 379284
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(CC(C(=O)NCC(C)(C)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCC(C)(C)C
• InChI: InChI=1S/C22H36N4O/c1-22(2,3)17-24-21(27)19-7-5-11-26(16-19)20-8-12-25(13-9-20)15-18-6-4-10-23-14-18/h4,6,10,14,19-20H,5,7-9,11-13,15-17H2,1-3H3,(H,24,27)
• InChIKey: ULKGLQNVVWTVNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.12981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5906837
• LogD (pH = 7.4): -0.7251843
• Log P: 1.9918319
• 摩尔折射率: 110.984 cm^3
• 极化性: 43.54746 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.88
• LOG S: -2.22
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6