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

• ChemBase编号: 782917
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC(CC)(C)C
• Canonical SMILES: CCC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)(C)C
• InChI: InChI=1S/C22H36N4O/c1-4-22(2,3)24-21(27)19-6-5-13-26(17-19)20-9-14-25(15-10-20)16-18-7-11-23-12-8-18/h7-8,11-12,19-20H,4-6,9-10,13-17H2,1-3H3,(H,24,27)
• InChIKey: FVAHRKDQODJHQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.956922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7304544
• LogD (pH = 7.4): -0.66355723
• Log P: 1.9460099
• 摩尔折射率: 111.1713 cm^3
• 极化性: 43.5472 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