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

• ChemBase编号: 324511
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: N1(CC(C(=O)NCc2cc(ncc2)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1nccc(c1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H33N5O/c1-19-14-20(6-10-26-19)16-27-24(30)22-5-3-11-29(18-22)23-7-12-28(13-8-23)17-21-4-2-9-25-15-21/h2,4,6,9-10,14-15,22-23H,3,5,7-8,11-13,16-18H2,1H3,(H,27,30)
• InChIKey: JMWSURKHZLAFNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.535503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9612463
• LogD (pH = 7.4): -1.7183368
• Log P: 1.0076987
• 摩尔折射率: 119.8889 cm^3
• 极化性: 46.634922 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