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

• ChemBase编号: 464976
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(C2CCN(CC2)Cc2ncccc2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccn1)NCCc1ccccc1
• InChI: InChI=1S/C25H34N4O/c30-25(27-15-9-21-6-2-1-3-7-21)22-10-18-29(19-11-22)24-12-16-28(17-13-24)20-23-8-4-5-14-26-23/h1-8,14,22,24H,9-13,15-20H2,(H,27,30)
• InChIKey: ZKHIICIJXAIPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-(2-phenylethyl)-1'-(2-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): -1.626919
• LogD (pH = 7.4): -0.08746852
• Log P: 2.3082266
• 摩尔折射率: 121.8411 cm^3
• 极化性: 47.631817 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: -3.51
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7