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

• ChemBase编号: 669729
• 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)CC
• Canonical SMILES: CCC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)CC
• InChI: InChI=1S/C22H36N4O/c1-3-20(4-2)24-22(27)19-6-5-13-26(17-19)21-9-14-25(15-10-21)16-18-7-11-23-12-8-18/h7-8,11-12,19-21H,3-6,9-10,13-17H2,1-2H3,(H,24,27)
• InChIKey: HCLZDEWZXAAVCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.04658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4869485
• LogD (pH = 7.4): -0.48626465
• Log P: 2.1879556
• 摩尔折射率: 111.0571 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.38
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7