1-[(4-methanesulfonylphenyl)methyl]-2-methyl-4-(2-methylphenyl)piperazine

• ChemBase编号: 548981
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: S(=O)(=O)(c1ccc(CN2C(CN(c3c(C)cccc3)CC2)C)cc1)C
• Canonical SMILES: CC1CN(CCN1Cc1ccc(cc1)S(=O)(=O)C)c1ccccc1C
• InChI: InChI=1S/C20H26N2O2S/c1-16-6-4-5-7-20(16)22-13-12-21(17(2)14-22)15-18-8-10-19(11-9-18)25(3,23)24/h4-11,17H,12-15H2,1-3H3
• InChIKey: JDDBOSXMKIXEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methanesulfonylphenyl)methyl]-2-methyl-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[(4-methanesulfonylphenyl)methyl]-2-methyl-4-(2-methylphenyl)piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-[4-(methylsulfonyl)benzyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9098744
• LogD (pH = 7.4): 3.410991
• Log P: 3.4231873
• 摩尔折射率: 104.6129 cm^3
• 极化性: 40.651775 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.1
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4