1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(oxan-4-yl)piperazine

• ChemBase编号: 657799
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCN(CC1)C1CCOCC1)OC
• InChI: InChI=1S/C19H30N2O3S/c1-22-17-13-19(25-3)18(23-2)12-15(17)14-20-6-8-21(9-7-20)16-4-10-24-11-5-16/h12-13,16H,4-11,14H2,1-3H3
• InChIKey: VOZIZJYIXRZPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(oxan-4-yl)piperazine
• IUPAC传统名: 1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(oxan-4-yl)piperazine
• 别名: 1-[2,5-dimethoxy-4-(methylthio)benzyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.029382
• LogD (pH = 7.4): 0.6577246
• Log P: 2.0358229
• 摩尔折射率: 104.8116 cm^3
• 极化性: 40.951977 Å^3
• 极化表面积: 34.17 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: 3.17
• LOG S: -3.57
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6