4-[(2-hydroxy-4-methylquinolin-6-yl)sulfonyl]piperazine-2-carboxylic acid

• ChemBase编号: 828400
• 分子式: C15H17N3O5S
• 平均质量: 351.37758
• 单一同位素质量: 351.08889166
• SMILES: S(=O)(=O)(N1CC(C(=O)O)NCC1)c1cc2c(nc(cc2C)O)cc1
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1ccc2c(c1)c(C)cc(n2)O
• InChI: InChI=1S/C15H17N3O5S/c1-9-6-14(19)17-12-3-2-10(7-11(9)12)24(22,23)18-5-4-16-13(8-18)15(20)21/h2-3,6-7,13,16H,4-5,8H2,1H3,(H,17,19)(H,20,21)
• InChIKey: WBVBGCMEQDUIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxy-4-methylquinolin-6-yl)sulfonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-(2-hydroxy-4-methylquinolin-6-ylsulfonyl)piperazine-2-carboxylic acid
• 别名: 4-[(2-hydroxy-4-methylquinolin-6-yl)sulfonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.6205409
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3236176
• LogD (pH = 7.4): -1.6420525
• Log P: -1.3198208
• 摩尔折射率: 85.8515 cm^3
• 极化性: 35.15313 Å^3
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.49
• LOG S: -5.11
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 2