1-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 685842
• 分子式: C19H28F2N2O2S
• 平均质量: 386.4996264
• 单一同位素质量: 386.18395559
• SMILES: C1(CCN(Cc2c(OCC(CN3CCSCC3)O)cccc2)CC1)(F)F
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN1CCC(CC1)(F)F
• InChI: InChI=1S/C19H28F2N2O2S/c20-19(21)5-7-22(8-6-19)13-16-3-1-2-4-18(16)25-15-17(24)14-23-9-11-26-12-10-23/h1-4,17,24H,5-15H2
• InChIKey: MUWGKYOPHUWJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-thiomorpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7804778
• LogD (pH = 7.4): 1.621411
• Log P: 2.5761638
• 摩尔折射率: 102.0082 cm^3
• 极化性: 39.63464 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.53
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7