2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 795583
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(cc(nc1C)C1CCN(Cc2c(C(=O)O)cccc2)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-12-19-16(10-17(22)20-12)13-6-8-21(9-7-13)11-14-4-2-3-5-15(14)18(23)24/h2-5,10,13H,6-9,11H2,1H3,(H,23,24)(H,19,20,22)
• InChIKey: FQHWIUXPSURYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2251558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10659528
• LogD (pH = 7.4): -0.1166209
• Log P: -0.10566245
• 摩尔折射率: 91.8277 cm^3
• 极化性: 34.60415 Å^3
• 极化表面积: 86.55 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: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.98
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4