1-(4-fluorophenyl)-4-{[4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}piperazine

• ChemBase编号: 417184
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(n(cnn1)c1ccc(cc1)OC)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1ccc(cc1)n1cnnc1CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O/c1-27-19-8-6-18(7-9-19)26-15-22-23-20(26)14-24-10-12-25(13-11-24)17-4-2-16(21)3-5-17/h2-9,15H,10-14H2,1H3
• InChIKey: YCOJFLWLPLNDOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9359295
• LogD (pH = 7.4): 2.4988234
• Log P: 2.5137923
• 摩尔折射率: 115.3205 cm^3
• 极化性: 39.43722 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 3.52
• LOG S: -3.88
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5