N-[(6-methylpyridin-2-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 412706
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: N1(CC(C(=O)NCc2nc(ccc2)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H33N5O/c1-19-4-2-6-22(27-19)16-26-24(30)21-5-3-13-29(18-21)23-9-14-28(15-10-23)17-20-7-11-25-12-8-20/h2,4,6-8,11-12,21,23H,3,5,9-10,13-18H2,1H3,(H,26,30)
• InChIKey: FOAJMLAMRFDNES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[(6-methylpyridin-2-yl)methyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4306965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6452422
• LogD (pH = 7.4): -1.625468
• Log P: 1.0891706
• 摩尔折射率: 119.3667 cm^3
• 极化性: 46.63577 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.62
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6