2-methyl-4-(4-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 397039
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(cnnc1)C1CCN(CC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCC(CC1)n1cnnc1)(O)C
• InChI: InChI=1S/C19H28N4O/c1-19(2,24)10-7-16-3-5-17(6-4-16)13-22-11-8-18(9-12-22)23-14-20-21-15-23/h3-6,14-15,18,24H,7-13H2,1-2H3
• InChIKey: WLMCXWAYLFFZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5255594
• LogD (pH = 7.4): 0.16524298
• Log P: 1.5323112
• 摩尔折射率: 99.4183 cm^3
• 极化性: 37.37119 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.89
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6