(3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 329786
• 分子式: C13H15ClFNO3
• 平均质量: 287.7145032
• 单一同位素质量: 287.07244925
• SMILES: C(=O)(c1c(ccc(c1)Cl)F)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CC[C@]([C@H](C1)O)(C)O)F
• InChI: InChI=1S/C13H15ClFNO3/c1-13(19)4-5-16(7-11(13)17)12(18)9-6-8(14)2-3-10(9)15/h2-3,6,11,17,19H,4-5,7H2,1H3/t11-,13-/m0/s1
• InChIKey: QHRLGOOZKBKEBM-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(5-chloro-2-fluorobenzoyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-(5-chloro-2-fluorobenzoyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466088
• 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: 26.41233 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: 0.19
• LOG S: -1.46
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1