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

• ChemBase编号: 591505
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2nc(ccc2)C)CC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C17H22N6O3/c1-12-3-2-4-14(19-12)17(26)22-8-5-13(6-9-22)23-11-15(20-21-23)16(25)18-7-10-24/h2-4,11,13,24H,5-10H2,1H3,(H,18,25)
• InChIKey: LASWXXHDSUUMLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.95
• LOG S: -1.46
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.8023706
• LogD (pH = 7.4): -0.8023029
• Log P: -0.80228233
• 摩尔折射率: 105.6692 cm^3
• 极化性: 35.288544 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: 11.695587
• 质子受体: 6