(3S,4S)-4-(4-fluorophenyl)-1-(2-hydroxy-4-methoxybenzoyl)piperidin-3-ol

• ChemBase编号: 513541
• 分子式: C19H20FNO4
• 平均质量: 345.3648032
• 单一同位素质量: 345.13763635
• SMILES: C(=O)(c1c(cc(cc1)OC)O)N1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FNO4/c1-25-14-6-7-16(17(22)10-14)19(24)21-9-8-15(18(23)11-21)12-2-4-13(20)5-3-12/h2-7,10,15,18,22-23H,8-9,11H2,1H3/t15-,18+/m0/s1
• InChIKey: GGEUPFSEFLEOKW-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-(2-hydroxy-4-methoxybenzoyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-(2-hydroxy-4-methoxybenzoyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-(2-hydroxy-4-methoxybenzoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 8.0884905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8758326
• LogD (pH = 7.4): 2.796677
• Log P: 2.8769429
• 摩尔折射率: 91.6604 cm^3
• 极化性: 34.681362 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.18
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3