3-(piperidin-3-yl)-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 475727
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCc1ncncc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1ccncn1
• InChI: InChI=1S/C17H20N4O/c22-17(20-11-16-6-8-19-12-21-16)14-4-1-3-13(9-14)15-5-2-7-18-10-15/h1,3-4,6,8-9,12,15,18H,2,5,7,10-11H2,(H,20,22)
• InChIKey: SDPGBIOUPYXGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-3-yl)-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 3-(piperidin-3-yl)-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: 3-piperidin-3-yl-N-(pyrimidin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.804258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1031406
• LogD (pH = 7.4): -1.3606958
• Log P: 1.1130154
• 摩尔折射率: 86.1318 cm^3
• 极化性: 32.72791 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.99
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4