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

• ChemBase编号: 524415
• 分子式: C21H38N4O4S
• 平均质量: 442.61582
• 单一同位素质量: 442.26137672
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1CCN(CC1)CCOC)CCOC
• Canonical SMILES: COCCn1c(CN2CCN(CC2)CCOC)cnc1S(=O)(=O)CC1CCCCC1
• InChI: InChI=1S/C21H38N4O4S/c1-28-14-12-23-8-10-24(11-9-23)17-20-16-22-21(25(20)13-15-29-2)30(26,27)18-19-6-4-3-5-7-19/h16,19H,3-15,17-18H2,1-2H3
• InChIKey: XAXMYBOWOADDGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.56608796
• LogD (pH = 7.4): 1.4458898
• Log P: 1.4840493
• 摩尔折射率: 119.6057 cm^3
• 极化性: 47.36762 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.53
• LOG S: 0.31
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 9