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

• ChemBase编号: 323970
• 分子式: C13H17FN2O2
• 平均质量: 252.2846832
• 单一同位素质量: 252.12740601
• SMILES: C(=O)(c1c(ccc(c1)F)C)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C13H17FN2O2/c1-8-2-3-9(14)6-10(8)13(18)16-11-4-5-15-7-12(11)17/h2-3,6,11-12,15,17H,4-5,7H2,1H3,(H,16,18)/t11-,12-/m1/s1
• InChIKey: VTXBDUBJXACZPN-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.098956
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.500102
• LogD (pH = 7.4): -1.3306413
• Log P: 0.657149
• 摩尔折射率: 66.5442 cm^3
• 极化性: 25.253727 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.73
• LOG S: -1.66
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2