3-(4-{[4-(difluoromethoxy)phenyl]methyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 428665
• 分子式: C16H22F2N2O3S
• 平均质量: 360.4192864
• 单一同位素质量: 360.13192001
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3ccc(OC(F)F)cc3)CC2)CC1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCN(CC1)C1CCS(=O)(=O)C1)F
• InChI: InChI=1S/C16H22F2N2O3S/c17-16(18)23-15-3-1-13(2-4-15)11-19-6-8-20(9-7-19)14-5-10-24(21,22)12-14/h1-4,14,16H,5-12H2
• InChIKey: JZJWJVRDVUQNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[4-(difluoromethoxy)phenyl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{[4-(difluoromethoxy)phenyl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 1-[4-(difluoromethoxy)benzyl]-4-(1,1-dioxidotetrahydro-3-thienyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39147827
• LogD (pH = 7.4): 1.2726303
• Log P: 1.3109328
• 摩尔折射率: 87.6739 cm^3
• 极化性: 34.692024 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -0.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5