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

• ChemBase编号: 497906
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(CC(C(=O)NCCCC)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CCCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H34N4O/c1-2-3-10-23-21(26)19-5-4-13-25(17-19)20-8-14-24(15-9-20)16-18-6-11-22-12-7-18/h6-7,11-12,19-20H,2-5,8-10,13-17H2,1H3,(H,23,26)
• InChIKey: UICCZQMKQVIGMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.138405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9785328
• LogD (pH = 7.4): -1.0516205
• Log P: 1.6934268
• 摩尔折射率: 106.7153 cm^3
• 极化性: 41.703 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: 1.82
• LOG S: -2.22
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5