N-(2-hydroxyethyl)-1-[1-(isoquinolin-1-yl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 581084
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nnn(c1)C1CN(c2c3c(ccn2)cccc3)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)c1nccc2c1cccc2
• InChI: InChI=1S/C19H22N6O2/c26-11-9-21-19(27)17-13-25(23-22-17)15-5-3-10-24(12-15)18-16-6-2-1-4-14(16)7-8-20-18/h1-2,4,6-8,13,15,26H,3,5,9-12H2,(H,21,27)
• InChIKey: OVUIOESWNAYDBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-[1-(isoquinolin-1-yl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-[1-(isoquinolin-1-yl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-(1-isoquinolin-1-ylpiperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.46921843
• LogD (pH = 7.4): 1.4513241
• Log P: 1.5318859
• 摩尔折射率: 113.5494 cm^3
• 极化性: 39.14521 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5