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

• ChemBase编号: 590209
• 分子式: C19H29FN2O2S
• 平均质量: 368.5091632
• 单一同位素质量: 368.1933774
• SMILES: N1(Cc2c(OCC(CN3CCSCC3)O)cccc2)CCC(CC1)F
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN1CCC(CC1)F
• InChI: InChI=1S/C19H29FN2O2S/c20-17-5-7-21(8-6-17)13-16-3-1-2-4-19(16)24-15-18(23)14-22-9-11-25-12-10-22/h1-4,17-18,23H,5-15H2
• InChIKey: JDUMCUBGLXYWFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1367784
• LogD (pH = 7.4): 0.36774015
• Log P: 1.7155911
• 摩尔折射率: 102.4378 cm^3
• 极化性: 39.902348 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: 2.24
• LOG S: -2.79
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7