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

• ChemBase编号: 795162
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: N1(CC(C(=O)NCCc2ncccc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCc1ccccn1
• InChI: InChI=1S/C24H33N5O/c30-24(27-14-8-22-5-1-2-11-26-22)21-4-3-15-29(19-21)23-9-16-28(17-10-23)18-20-6-12-25-13-7-20/h1-2,5-7,11-13,21,23H,3-4,8-10,14-19H2,(H,27,30)
• InChIKey: XFQMSULXLWMZSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.701113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5211437
• LogD (pH = 7.4): -1.5508189
• Log P: 1.1948131
• 摩尔折射率: 119.4746 cm^3
• 极化性: 46.71488 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.56
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7