1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(4-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 374764
• 分子式: C21H32N4O4S
• 平均质量: 436.56818
• 单一同位素质量: 436.21442652
• SMILES: c1(n(c(cn1)CN1C(CN(c2ccc(cc2)OC)CC1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCN(CC1C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H32N4O4S/c1-5-30(26,27)21-22-14-19(25(21)12-13-28-3)16-23-10-11-24(15-17(23)2)18-6-8-20(29-4)9-7-18/h6-9,14,17H,5,10-13,15-16H2,1-4H3
• InChIKey: SUADYKJGXHLHIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8174284
• LogD (pH = 7.4): 1.9220623
• Log P: 1.9235735
• 摩尔折射率: 118.9463 cm^3
• 极化性: 46.235523 Å^3
• 极化表面积: 76.9 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: 1.77
• LOG S: -1.38
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6