4-hydroxy-1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 744498
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CCC(C(=O)O)(CC1)O)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)C(=O)O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C17H19N3O5/c21-14(20-9-7-17(25,8-10-20)16(23)24)6-5-13-15(22)19-12-4-2-1-3-11(12)18-13/h1-4,25H,5-10H2,(H,19,22)(H,23,24)
• InChIKey: NWXAQHBBNPTQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2881405
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9871198
• LogD (pH = 7.4): -3.218708
• Log P: 0.21080306
• 摩尔折射率: 86.6939 cm^3
• 极化性: 34.893383 Å^3
• 极化表面积: 123.85 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: 7
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.32
• 极化表面积: 123.85 Å^2
• 可自由旋转的化学键: 4