1-(thiomorpholin-4-yl)-3-{2-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]phenoxy}propan-2-ol

• ChemBase编号: 535365
• 分子式: C22H27F3N2O2S
• 平均质量: 440.5221896
• 单一同位素质量: 440.17453377
• SMILES: C(c1ccc(cc1)CNCc1c(OCC(CN2CCSCC2)O)cccc1)(F)(F)F
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H27F3N2O2S/c23-22(24,25)19-7-5-17(6-8-19)13-26-14-18-3-1-2-4-21(18)29-16-20(28)15-27-9-11-30-12-10-27/h1-8,20,26,28H,9-16H2
• InChIKey: OVDJKJVZRQDXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiomorpholin-4-yl)-3-{2-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-(thiomorpholin-4-yl)-3-{2-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]phenoxy}propan-2-ol
• 别名: 1-(4-thiomorpholinyl)-3-[2-({[4-(trifluoromethyl)benzyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2958529
• LogD (pH = 7.4): 2.1345372
• Log P: 3.7257133
• 摩尔折射率: 115.6972 cm^3
• 极化性: 44.132668 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.33
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 9