5-fluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methoxybenzamide

• ChemBase编号: 471963
• 分子式: C13H17FN2O3
• 平均质量: 268.2840832
• 单一同位素质量: 268.12232063
• SMILES: c1(C(=O)N[C@H]2[C@H](O)CNCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N[C@@H]1CCNC[C@H]1O)F
• InChI: InChI=1S/C13H17FN2O3/c1-19-12-3-2-8(14)6-9(12)13(18)16-10-4-5-15-7-11(10)17/h2-3,6,10-11,15,17H,4-5,7H2,1H3,(H,16,18)/t10-,11-/m1/s1
• InChIKey: HQOYAJZZXQZGQB-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methoxybenzamide
• IUPAC传统名: 5-fluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methoxybenzamide
• 别名: 5-fluoro-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.468947
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1711943
• LogD (pH = 7.4): -2.0017319
• Log P: -0.013943644
• 摩尔折射率: 67.9662 cm^3
• 极化性: 26.050083 Å^3
• 极化表面积: 70.59 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: 3
• Log P: 0.16
• LOG S: -2.6
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3