4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 792642
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: S1(=O)(=O)CCN(Cc2cc(c(cc2C)C)CN2CCC(CC2)C)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1cc(CN2CCS(=O)(=O)CC2)c(cc1C)C
• InChI: InChI=1S/C20H32N2O2S/c1-16-4-6-21(7-5-16)14-19-13-20(18(3)12-17(19)2)15-22-8-10-25(23,24)11-9-22/h12-13,16H,4-11,14-15H2,1-3H3
• InChIKey: KBZFMIOLQDWAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]benzyl}thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16313136
• LogD (pH = 7.4): 1.9338431
• Log P: 2.6806242
• 摩尔折射率: 105.5182 cm^3
• 极化性: 41.719807 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.95
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4