5-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-2-hydroxybenzoic acid

• ChemBase编号: 783790
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(c2ncc(cn2)Cl)CC1)O
• Canonical SMILES: Clc1cnc(nc1)N1CCN(CC1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C16H17ClN4O3/c17-12-8-18-16(19-9-12)21-5-3-20(4-6-21)10-11-1-2-14(22)13(7-11)15(23)24/h1-2,7-9,22H,3-6,10H2,(H,23,24)
• InChIKey: DVJYXFOUMJDTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-2-hydroxybenzoic acid
• 别名: 5-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.3145413
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.2863556
• LogD (pH = 7.4): -0.10724451
• Log P: 0.29368284
• 摩尔折射率: 91.8015 cm^3
• 极化性: 34.169968 Å^3
• 极化表面积: 89.79 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: 0.12
• LOG S: -1.27
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 4