4-({1-benzyl-5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 393501
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)Cc1ccccc1)C(n1c(ncc1)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)C(n1ccnc1C)C)Cc1ccccc1
• InChI: InChI=1S/C22H30N6/c1-17(27-14-11-23-18(27)2)22-24-21(15-19-9-12-26(3)13-10-19)25-28(22)16-20-7-5-4-6-8-20/h4-8,11,14,17,19H,9-10,12-13,15-16H2,1-3H3
• InChIKey: GYLFKKUSXYJVJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0731393
• LogD (pH = 7.4): 1.481232
• Log P: 3.2310772
• 摩尔折射率: 124.3996 cm^3
• 极化性: 42.9935 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.07
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6