4-(hydroxymethyl)-1-(isoquinoline-5-carbonyl)piperidin-4-ol

• ChemBase编号: 829283
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: C(=O)(N1CCC(CC1)(O)CO)c1c2c(cncc2)ccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C16H18N2O3/c19-11-16(21)5-8-18(9-6-16)15(20)14-3-1-2-12-10-17-7-4-13(12)14/h1-4,7,10,19,21H,5-6,8-9,11H2
• InChIKey: ZEFVKBFSOFWORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(isoquinoline-5-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(isoquinoline-5-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-(isoquinolin-5-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42034248
• LogD (pH = 7.4): -0.40542564
• Log P: -0.40523115
• 摩尔折射率: 79.1293 cm^3
• 极化性: 31.32828 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: -0.88
• LOG S: -1.85
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2