2-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]benzamide

• ChemBase编号: 573406
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc(c2c(C(=O)N)cccc2)cc(n1)C)N1CCCCC1
• Canonical SMILES: Cc1nc(nc(c1)c1ccccc1C(=O)N)N1CCCCC1
• InChI: InChI=1S/C17H20N4O/c1-12-11-15(13-7-3-4-8-14(13)16(18)22)20-17(19-12)21-9-5-2-6-10-21/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H2,18,22)
• InChIKey: HOTVZXILBAEYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]benzamide
• IUPAC传统名: 2-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]benzamide
• 别名: 2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.687515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6872334
• LogD (pH = 7.4): 2.7018282
• Log P: 2.7020175
• 摩尔折射率: 87.673 cm^3
• 极化性: 33.71088 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.63
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3