4-{[1-(cyclohexylmethyl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 840664
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: c1(nc(nn1CC1CCCCC1)CC1CCN(CC1)C)Cn1nccn1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cn1nccn1)CC1CCCCC1
• InChI: InChI=1S/C19H31N7/c1-24-11-7-16(8-12-24)13-18-22-19(15-26-20-9-10-21-26)25(23-18)14-17-5-3-2-4-6-17/h9-10,16-17H,2-8,11-15H2,1H3
• InChIKey: JFMQOQOWCLYIEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.68280107
• LogD (pH = 7.4): 1.003448
• Log P: 2.533219
• 摩尔折射率: 126.5779 cm^3
• 极化性: 39.22206 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.16
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6