3-chloro-6-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid

• ChemBase编号: 441154
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: n1c(C(=O)O)c(ccc1N1CC(=O)N(Cc2ccc(cc2)C)CC1)Cl
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C18H18ClN3O3/c1-12-2-4-13(5-3-12)10-22-9-8-21(11-16(22)23)15-7-6-14(19)17(20-15)18(24)25/h2-7H,8-11H2,1H3,(H,24,25)
• InChIKey: NUEAJRADOBJNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2001722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6460781
• LogD (pH = 7.4): 0.14456718
• Log P: 2.112599
• 摩尔折射率: 95.7172 cm^3
• 极化性: 35.891006 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 1.56
• LOG S: -3.16
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4