N-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine

• ChemBase编号: 471360
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: c1(n(c(cn1)CN(C1CCCCC1)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(C1CCCCC1)C
• InChI: InChI=1S/C21H31N3O2S/c1-3-27(25,26)21-22-16-20(17-23(2)19-12-8-5-9-13-19)24(21)15-14-18-10-6-4-7-11-18/h4,6-7,10-11,16,19H,3,5,8-9,12-15,17H2,1-2H3
• InChIKey: VIOKUPNKPYLTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine
• IUPAC传统名: N-{[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}-N-methylcyclohexanamine
• 别名: N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -2.47
• 极化表面积: 55.2 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.79306
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1919384
• LogD (pH = 7.4): 3.6133883
• Log P: 3.7858102
• 摩尔折射率: 110.854 cm^3
• 极化性: 43.62689 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8