1-(5-chloro-2-methylphenyl)-4-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperazine

• ChemBase编号: 403098
• 分子式: C20H29ClN4O2S
• 平均质量: 424.98786
• 单一同位素质量: 424.16997487
• SMILES: c1(n(c(cn1)CN1CCN(c2cc(ccc2C)Cl)CC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCN(CC1)c1cc(Cl)ccc1C)C
• InChI: InChI=1S/C20H29ClN4O2S/c1-15(2)13-25-18(12-22-20(25)28(4,26)27)14-23-7-9-24(10-8-23)19-11-17(21)6-5-16(19)3/h5-6,11-12,15H,7-10,13-14H2,1-4H3
• InChIKey: VUGXZOSZCOWPIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methylphenyl)-4-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloro-2-methylphenyl)-4-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}piperazine
• 别名: 1-(5-chloro-2-methylphenyl)-4-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4987192
• LogD (pH = 7.4): 3.5635252
• Log P: 3.5644174
• 摩尔折射率: 115.9454 cm^3
• 极化性: 44.804306 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.06
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4