5-[(3R,5S)-3,5-bis(hydroxymethyl)piperidine-1-carbonyl]-2-fluorophenol

• ChemBase编号: 619706
• 分子式: C14H18FNO4
• 平均质量: 283.2954232
• 单一同位素质量: 283.12198628
• SMILES: N1(C(=O)c2cc(c(cc2)F)O)C[C@H](C[C@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CO)CN(C1)C(=O)c1ccc(c(c1)O)F
• InChI: InChI=1S/C14H18FNO4/c15-12-2-1-11(4-13(12)19)14(20)16-5-9(7-17)3-10(6-16)8-18/h1-2,4,9-10,17-19H,3,5-8H2/t9-,10+
• InChIKey: VLSMVUHCOALOIH-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,5S)-3,5-bis(hydroxymethyl)piperidine-1-carbonyl]-2-fluorophenol
• IUPAC传统名: 5-[(3R,5S)-3,5-bis(hydroxymethyl)piperidine-1-carbonyl]-2-fluorophenol
• 别名: 5-{[(3R*,5S*)-3,5-bis(hydroxymethyl)piperidin-1-yl]carbonyl}-2-fluorophenol

理论计算性质

JChem

• Acid pKa: 7.7517147
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.10196289
• LogD (pH = 7.4): -0.25779453
• Log P: -0.09955714
• 摩尔折射率: 71.8721 cm^3
• 极化性: 26.953255 Å^3
• 极化表面积: 81.0 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: 3
• Log P: -0.94
• LOG S: 0.12
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 3