4-(4-fluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide

• ChemBase编号: 465393
• 分子式: C18H19FN2O2
• 平均质量: 314.3540632
• 单一同位素质量: 314.14305608
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1ccc(c2ccc(cc2)F)cc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccc(cc1)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN2O2/c19-15-7-5-13(6-8-15)12-1-3-14(4-2-12)18(23)21-16-9-10-20-11-17(16)22/h1-8,16-17,20,22H,9-11H2,(H,21,23)/t16-,17-/m1/s1
• InChIKey: AIOUCJNYIXIMEK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• 别名: 4'-fluoro-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]biphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.153978
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3662982
• LogD (pH = 7.4): -0.19683741
• Log P: 1.790953
• 摩尔折射率: 86.6392 cm^3
• 极化性: 34.37383 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 1.55
• LOG S: -2.82
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3