4-[(7-hydroxyquinolin-3-yl)methyl]piperazine-2-carboxylic acid

• ChemBase编号: 654604
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: C1(C(=O)O)NCCN(C1)Cc1cc2c(nc1)cc(cc2)O
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1cnc2c(c1)ccc(c2)O
• InChI: InChI=1S/C15H17N3O3/c19-12-2-1-11-5-10(7-17-13(11)6-12)8-18-4-3-16-14(9-18)15(20)21/h1-2,5-7,14,16,19H,3-4,8-9H2,(H,20,21)
• InChIKey: SVJDPQVLHKUFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-hydroxyquinolin-3-yl)methyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[(7-hydroxyquinolin-3-yl)methyl]piperazine-2-carboxylic acid
• 别名: 4-[(7-hydroxyquinolin-3-yl)methyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8822508
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.581025
• LogD (pH = 7.4): -1.5957521
• Log P: -1.5761214
• 摩尔折射率: 77.0882 cm^3
• 极化性: 31.421268 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.88
• LOG S: -3.54
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3