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

• ChemBase编号: 468143
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: N1(CC(C(=O)NCCc2cnccc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCc1cccnc1
• InChI: InChI=1S/C24H33N5O/c30-24(27-12-7-20-4-1-10-25-16-20)22-6-3-13-29(19-22)23-8-14-28(15-9-23)18-21-5-2-11-26-17-21/h1-2,4-5,10-11,16-17,22-23H,3,6-9,12-15,18-19H2,(H,27,30)
• InChIKey: GUDKWFVPXYOQEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.685003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5084171
• LogD (pH = 7.4): -1.553332
• Log P: 1.1649897
• 摩尔折射率: 120.0524 cm^3
• 极化性: 46.71463 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