1-({4-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]phenyl}methyl)-4-methylpiperazine

• ChemBase编号: 688874
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1(c(ncn1)c1ccc(CN2CCN(CC2)C)cc1)CC1CCCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1ncnn1CC1CCCCC1
• InChI: InChI=1S/C21H31N5/c1-24-11-13-25(14-12-24)15-19-7-9-20(10-8-19)21-22-17-23-26(21)16-18-5-3-2-4-6-18/h7-10,17-18H,2-6,11-16H2,1H3
• InChIKey: XTQAKBQYPWWEIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]phenyl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({4-[2-(cyclohexylmethyl)-1,2,4-triazol-3-yl]phenyl}methyl)-4-methylpiperazine
• 别名: 1-{4-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]benzyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76819426
• LogD (pH = 7.4): 2.5209737
• Log P: 3.6421561
• 摩尔折射率: 129.5749 cm^3
• 极化性: 42.00381 Å^3
• 极化表面积: 37.19 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: 2.87
• LOG S: -3.22
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5