2-methyl-1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}-4-(4-methylphenyl)piperazine

• ChemBase编号: 847821
• 分子式: C24H38N4O2S
• 平均质量: 446.64912
• 单一同位素质量: 446.27154748
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(CN(c2ccc(cc2)C)CC1)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN1CCN(CC1C)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H38N4O2S/c1-18(2)11-12-28-23(15-25-24(28)31(29,30)19(3)4)17-26-13-14-27(16-21(26)6)22-9-7-20(5)8-10-22/h7-10,15,18-19,21H,11-14,16-17H2,1-6H3
• InChIKey: DVGHSBOTHAZXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}-4-(4-methylphenyl)piperazine
• IUPAC传统名: 2-methyl-1-{[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}-4-(4-methylphenyl)piperazine
• 别名: 1-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-2-methyl-4-(4-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6847234
• LogD (pH = 7.4): 4.8193073
• Log P: 4.821324
• 摩尔折射率: 129.2388 cm^3
• 极化性: 50.292 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -3.55
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6