(3S,4S)-4-(4-fluorophenyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-ol

• ChemBase编号: 443947
• 分子式: C18H18FNO4S
• 平均质量: 363.4032232
• 单一同位素质量: 363.09405728
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H18FNO4S/c19-12-3-1-11(2-4-12)13-5-6-20(9-14(13)21)18(22)17-16-15(10-25-17)23-7-8-24-16/h1-4,10,13-14,21H,5-9H2/t13-,14+/m0/s1
• InChIKey: QSEMVVPQVIARFM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-3-ol
• 别名: (3S*,4S*)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-(4-fluorophenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.472329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1141934
• LogD (pH = 7.4): 2.1141934
• Log P: 2.1141934
• 摩尔折射率: 91.0636 cm^3
• 极化性: 34.60822 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.84
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2