(3S,4R)-1-(2-chloro-4-fluorobenzoyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 495864
• 分子式: C13H15ClFNO3
• 平均质量: 287.7145032
• 单一同位素质量: 287.07244925
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H15ClFNO3/c1-13(19)4-5-16(7-11(13)17)12(18)9-3-2-8(15)6-10(9)14/h2-3,6,11,17,19H,4-5,7H2,1H3/t11-,13+/m0/s1
• InChIKey: PYQWKRYGQYUHQS-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-chloro-4-fluorobenzoyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(2-chloro-4-fluorobenzoyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-(2-chloro-4-fluorobenzoyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9263264
• LogD (pH = 7.4): 0.92632604
• Log P: 0.92632645
• 摩尔折射率: 69.4106 cm^3
• 极化性: 26.4329 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.9
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1