3-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 517917
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: S1(=O)(=O)CC(CCN2C(CN(c3c(C)cccc3)CC2)C)CC1
• Canonical SMILES: CC1CN(CCN1CCC1CCS(=O)(=O)C1)c1ccccc1C
• InChI: InChI=1S/C18H28N2O2S/c1-15-5-3-4-6-18(15)20-11-10-19(16(2)13-20)9-7-17-8-12-23(21,22)14-17/h3-6,16-17H,7-14H2,1-2H3
• InChIKey: FOJOEDQMMGSZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl}-1λ^6-thiolane-1,1-dione
• 别名: 1-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]-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): 0.7918797
• LogD (pH = 7.4): 2.0509658
• Log P: 2.1590497
• 摩尔折射率: 96.6447 cm^3
• 极化性: 37.731106 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: 1.22
• LOG S: -2.74
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4