N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 534765
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(ncnn1CC)CN1CC(CNC(=O)c2c(nccc2)O)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)CNC(=O)c1cccnc1O
• InChI: InChI=1S/C17H24N6O2/c1-2-23-15(20-12-21-23)11-22-8-4-5-13(10-22)9-19-17(25)14-6-3-7-18-16(14)24/h3,6-7,12-13H,2,4-5,8-11H2,1H3,(H,18,24)(H,19,25)
• InChIKey: MBZWRSJOFYZTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide
• 别名: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.03633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.029784149
• LogD (pH = 7.4): 1.11542
• Log P: 1.1955335
• 摩尔折射率: 107.1066 cm^3
• 极化性: 35.718582 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.04
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6