4-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 318090
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S1(=O)(=O)CCC(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)CC1
• Canonical SMILES: CC1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1ccccc1C
• InChI: InChI=1S/C18H26N2O3S/c1-14-5-3-4-6-17(14)19-9-10-20(15(2)13-19)18(21)16-7-11-24(22,23)12-8-16/h3-6,15-16H,7-13H2,1-2H3
• InChIKey: BXGQFACNSCHWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3766724
• LogD (pH = 7.4): 1.3850552
• Log P: 1.3851631
• 摩尔折射率: 96.3731 cm^3
• 极化性: 37.426304 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.7
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2