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

• ChemBase编号: 857730
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(C2CCN(CC2)Cc2ccncc2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccncc1)NCCc1ccccc1
• InChI: InChI=1S/C25H34N4O/c30-25(27-15-8-21-4-2-1-3-5-21)23-9-18-29(19-10-23)24-11-16-28(17-12-24)20-22-6-13-26-14-7-22/h1-7,13-14,23-24H,8-12,15-20H2,(H,27,30)
• InChIKey: DWGJUJIMANKMOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.009195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.411337
• LogD (pH = 7.4): -0.2836861
• Log P: 2.2267547
• 摩尔折射率: 122.3633 cm^3
• 极化性: 47.630695 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: 1.17
• LOG S: -3.25
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7