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

• ChemBase编号: 545971
• 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)CN1CCN(CC1)CC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCN(CC1)CC
• InChI: InChI=1S/C20H36N4O3S/c1-3-22-9-11-23(12-10-22)16-19-15-21-20(24(19)13-14-27-2)28(25,26)17-18-7-5-4-6-8-18/h15,18H,3-14,16-17H2,1-2H3
• InChIKey: LAFBERANLQRZJL-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-ethylpiperazine
• IUPAC传统名: 1-{[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-ethylpiperazine
• 别名: 1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.62236977
• LogD (pH = 7.4): 1.8012615
• Log P: 1.8878328
• 摩尔折射率: 113.3108 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.02
• LOG S: -0.1
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7