[1-(isoquinoline-5-carbonyl)-3-(2-methylpropyl)piperidin-3-yl]methanol

• ChemBase编号: 542556
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(N1CC(CC(C)C)(CO)CCC1)c1c2c(cncc2)ccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc2c1ccnc2)CC(C)C
• InChI: InChI=1S/C20H26N2O2/c1-15(2)11-20(14-23)8-4-10-22(13-20)19(24)18-6-3-5-16-12-21-9-7-17(16)18/h3,5-7,9,12,15,23H,4,8,10-11,13-14H2,1-2H3
• InChIKey: IGRDWBRFZJESNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(isoquinoline-5-carbonyl)-3-(2-methylpropyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(isoquinoline-5-carbonyl)-3-(2-methylpropyl)piperidin-3-yl]methanol
• 别名: [3-isobutyl-1-(isoquinolin-5-ylcarbonyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.06999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.516659
• LogD (pH = 7.4): 2.5315733
• Log P: 2.5317676
• 摩尔折射率: 95.7601 cm^3
• 极化性: 38.095142 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.21
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4