2-(4-fluorophenyl)-2-hydroxy-N-[(1r,4r)-4-methoxycyclohexyl]acetamide

• ChemBase编号: 462387
• 分子式: C15H20FNO3
• 平均质量: 281.3226032
• 单一同位素质量: 281.14272173
• SMILES: C(=O)(N[C@H]1CC[C@@H](CC1)OC)C(c1ccc(cc1)F)O
• Canonical SMILES: CO[C@@H]1CC[C@H](CC1)NC(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C15H20FNO3/c1-20-13-8-6-12(7-9-13)17-15(19)14(18)10-2-4-11(16)5-3-10/h2-5,12-14,18H,6-9H2,1H3,(H,17,19)/t12-,13-,14?
• InChIKey: GERUNUFGNGDAFX-QSPIWVMWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-N-[(1r,4r)-4-methoxycyclohexyl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-N-[(1r,4r)-4-methoxycyclohexyl]acetamide
• 别名: 2-(4-fluorophenyl)-2-hydroxy-N-(trans-4-methoxycyclohexyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.416707
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5109495
• LogD (pH = 7.4): 1.5109453
• Log P: 1.5109495
• 摩尔折射率: 73.074 cm^3
• 极化性: 28.39167 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.47
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4