2-(3-fluoro-4-hydroxyphenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase编号: 569044
• 分子式: C13H17FN2O3
• 平均质量: 268.2840832
• 单一同位素质量: 268.12232063
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)Cc1cc(c(cc1)O)F
• Canonical SMILES: O=C(Cc1ccc(c(c1)F)O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C13H17FN2O3/c14-9-5-8(1-2-11(9)17)6-13(19)16-10-3-4-15-7-12(10)18/h1-2,5,10,12,15,17-18H,3-4,6-7H2,(H,16,19)/t10-,12-/m1/s1
• InChIKey: TVVANYNCOKUCGS-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• 别名: 2-(3-fluoro-4-hydroxyphenyl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.365601
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.275821
• LogD (pH = 7.4): -1.9498844
• Log P: -1.1464238
• 摩尔折射率: 67.5353 cm^3
• 极化性: 26.184244 Å^3
• 极化表面积: 81.59 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: 4
• Log P: -0.86
• LOG S: -1.15
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3