(3S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-3,4-diol

• ChemBase编号: 510529
• 分子式: C13H16FNO3
• 平均质量: 253.2694432
• 单一同位素质量: 253.1114216
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C13H16FNO3/c1-8-6-9(2-3-10(8)14)13(18)15-5-4-11(16)12(17)7-15/h2-3,6,11-12,16-17H,4-5,7H2,1H3/t11-,12-/m0/s1
• InChIKey: JWNWYKINHOZAGZ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-1-(4-fluoro-3-methylbenzoyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.645955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5551263
• LogD (pH = 7.4): 0.55512625
• Log P: 0.5551265
• 摩尔折射率: 65.0088 cm^3
• 极化性: 24.394592 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: -0.04
• LOG S: -1.01
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1