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

• ChemBase编号: 650877
• 分子式: C20H36N4O3S
• 平均质量: 412.58984
• 单一同位素质量: 412.25081203
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1CC(N(CC1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C20H36N4O3S/c1-17-14-23(10-9-22(17)2)15-19-13-21-20(24(19)11-12-27-3)28(25,26)16-18-7-5-4-6-8-18/h13,17-18H,4-12,14-16H2,1-3H3
• InChIKey: VOFWLWXDCFMKAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6699605
• LogD (pH = 7.4): 1.8586621
• Log P: 1.9475999
• 摩尔折射率: 112.981 cm^3
• 极化性: 44.819725 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.89
• LOG S: -0.26
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7