4-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}pyrimidine-5-carboxylic acid

• ChemBase编号: 719299
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(c(C(=O)O)cncn1)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)c1ncncc1C(=O)O
• InChI: InChI=1S/C16H17ClN4O2/c17-13-3-1-2-12(8-13)10-20-4-6-21(7-5-20)15-14(16(22)23)9-18-11-19-15/h1-3,8-9,11H,4-7,10H2,(H,22,23)
• InChIKey: BUUWPYYKXNUJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}pyrimidine-5-carboxylic acid
• 别名: 4-[4-(3-chlorobenzyl)piperazin-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2710571
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18339561
• LogD (pH = 7.4): -0.30307114
• Log P: 0.22914754
• 摩尔折射率: 90.1881 cm^3
• 极化性: 33.504505 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.14
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4