N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(3-fluorophenyl)-2-hydroxyacetamide

• ChemBase编号: 787076
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(NCC1(N(C)C)CCCCC1)C(c1cc(F)ccc1)O
• Canonical SMILES: O=C(C(c1cccc(c1)F)O)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C17H25FN2O2/c1-20(2)17(9-4-3-5-10-17)12-19-16(22)15(21)13-7-6-8-14(18)11-13/h6-8,11,15,21H,3-5,9-10,12H2,1-2H3,(H,19,22)
• InChIKey: SHCCXNNRJAIDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(3-fluorophenyl)-2-hydroxyacetamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(3-fluorophenyl)-2-hydroxyacetamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(3-fluorophenyl)-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 12.3417015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1809162
• LogD (pH = 7.4): 0.12565556
• Log P: 2.1969547
• 摩尔折射率: 84.562 cm^3
• 极化性: 32.86777 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.4
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5