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

• ChemBase编号: 747860
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: N1(C2CCN(CC(c3ccccc3)C)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CC(c1ccccc1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C26H36N4O/c1-21(23-7-3-2-4-8-23)20-29-14-11-25(12-15-29)30-16-9-24(10-17-30)26(31)28-19-22-6-5-13-27-18-22/h2-8,13,18,21,24-25H,9-12,14-17,19-20H2,1H3,(H,28,31)
• InChIKey: LZJNBBJFEWDGHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4518385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0512328
• LogD (pH = 7.4): -0.46276167
• Log P: 2.5917275
• 摩尔折射率: 126.8349 cm^3
• 极化性: 49.397114 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: 1.98
• LOG S: -3.51
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7