2,4-dichloro-3-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 630062
• 分子式: C14H16Cl2N4O
• 平均质量: 327.20904
• 单一同位素质量: 326.07011651
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: Clc1ccc(c(c1CN1CCCC(C1)c1[nH]cnn1)Cl)O
• InChI: InChI=1S/C14H16Cl2N4O/c15-11-3-4-12(21)13(16)10(11)7-20-5-1-2-9(6-20)14-17-8-18-19-14/h3-4,8-9,21H,1-2,5-7H2,(H,17,18,19)
• InChIKey: ZMJZXIVEUYPHQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.517871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8800258
• LogD (pH = 7.4): 1.8502113
• Log P: 1.876866
• 摩尔折射率: 85.4451 cm^3
• 极化性: 32.047913 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -1.85
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3