N-(2-hydroxyethyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 615783
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(nnn(c1)C1CN(C(=O)c2nc(ccc2)C)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C17H22N6O3/c1-12-4-2-6-14(19-12)17(26)22-8-3-5-13(10-22)23-11-15(20-21-23)16(25)18-7-9-24/h2,4,6,11,13,24H,3,5,7-10H2,1H3,(H,18,25)
• InChIKey: HAFGKQCAXHHWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-{1-[(6-methylpyridin-2-yl)carbonyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Log P: -0.3448794
• 摩尔折射率: 105.4484 cm^3
• 极化性: 35.288486 Å^3
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.693387
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.34496698
• LogD (pH = 7.4): -0.34490007

Provided by Chembridge

• Log P: -1.9
• LOG S: -1.5
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2