3-chloro-6-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid

• ChemBase编号: 432650
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: n1c(C(=O)O)c(ccc1N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1)Cl
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C19H20ClN3O3/c1-12-7-13(2)9-14(8-12)10-23-6-5-22(11-17(23)24)16-4-3-15(20)18(21-16)19(25)26/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,25,26)
• InChIKey: OROGIXHXDMZMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[4-(3,5-dimethylbenzyl)-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): 2.1594996
• LogD (pH = 7.4): 0.65798855
• Log P: 2.6260204
• 摩尔折射率: 100.7584 cm^3
• 极化性: 37.64887 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: 2.02
• LOG S: -3.65
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4