4-[(8-hydroxyquinolin-2-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 594315
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C1(N(CCN(C1)Cc1nc2c(O)cccc2cc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C16H19N3O3/c1-18-7-8-19(10-13(18)16(21)22)9-12-6-5-11-3-2-4-14(20)15(11)17-12/h2-6,13,20H,7-10H2,1H3,(H,21,22)
• InChIKey: MBTVPTFXEDWMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-hydroxyquinolin-2-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(8-hydroxyquinolin-2-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(8-hydroxyquinolin-2-yl)methyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0292684
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3502018
• LogD (pH = 7.4): -1.3708255
• Log P: -1.3431062
• 摩尔折射率: 81.8607 cm^3
• 极化性: 33.270794 Å^3
• 极化表面积: 76.9 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: 2
• Log P: 0.34
• LOG S: -3.18
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3