4-hydroxy-1-(isoquinoline-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 484794
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)O)c1c2c(cncc2)ccc1
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C16H16N2O4/c19-14(18-8-5-16(22,6-9-18)15(20)21)13-3-1-2-11-10-17-7-4-12(11)13/h1-4,7,10,22H,5-6,8-9H2,(H,20,21)
• InChIKey: ULYCAAADFYRZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(isoquinoline-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(isoquinoline-5-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(isoquinolin-5-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3920622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8582387
• LogD (pH = 7.4): -3.2815995
• Log P: -0.7750266
• 摩尔折射率: 79.0718 cm^3
• 极化性: 31.235027 Å^3
• 极化表面积: 90.73 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: 5
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.81
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 2