ethyl 4-{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 825714
• 分子式: C19H32N4O4S
• 平均质量: 412.54678
• 单一同位素质量: 412.21442652
• SMILES: c1(n(c(cn1)CN1CCN(C(=O)OCC)CC1)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C
• InChI: InChI=1S/C19H32N4O4S/c1-3-27-19(24)22-11-9-21(10-12-22)15-17-13-20-18(28(2,25)26)23(17)14-16-7-5-4-6-8-16/h13,16H,3-12,14-15H2,1-2H3
• InChIKey: BJCIZOWDJROMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.311178
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6235896
• LogD (pH = 7.4): 1.6287385
• Log P: 1.6288046
• 摩尔折射率: 108.2451 cm^3
• 极化性: 42.7052 Å^3
• 极化表面积: 84.74 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: 7
• 质子供体: 0
• Log P: 3.4
• LOG S: -2.12
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4