2-methyl-4-(4-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)but-3-yn-2-ol

• ChemBase编号: 413184
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nnc[nH]1)C1CN(Cc2ccc(C#CC(O)(C)C)cc2)CCC1
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCCC(C1)c1nnc[nH]1)(O)C
• InChI: InChI=1S/C19H24N4O/c1-19(2,24)10-9-15-5-7-16(8-6-15)12-23-11-3-4-17(13-23)18-20-14-21-22-18/h5-8,14,17,24H,3-4,11-13H2,1-2H3,(H,20,21,22)
• InChIKey: JCHQIKDQHQNTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-(4-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 10.676742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3237303
• LogD (pH = 7.4): 0.33718684
• Log P: 1.6724832
• 摩尔折射率: 95.3594 cm^3
• 极化性: 36.341644 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.44
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5