4-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine

• ChemBase编号: 849319
• 分子式: C21H36N4O2S
• 平均质量: 408.60114
• 单一同位素质量: 408.25589741
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(N(CC1)C)C)CC1CCCCC1
• Canonical SMILES: CN1CCN(CC1C)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H36N4O2S/c1-17-13-24(11-10-23(17)2)15-20-12-22-21(28(26,27)16-19-8-9-19)25(20)14-18-6-4-3-5-7-18/h12,17-19H,3-11,13-16H2,1-2H3
• InChIKey: GMDCUALCYBGIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine
• IUPAC传统名: 4-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}-1,2-dimethylpiperazine
• 别名: 4-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4958977
• LogD (pH = 7.4): 2.6858969
• Log P: 2.7751527
• 摩尔折射率: 113.8795 cm^3
• 极化性: 45.23087 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.07
• LOG S: -1.02
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7