2-chloro-N-{[1-(dimethylamino)cyclohexyl]methyl}-6-fluorobenzamide

• ChemBase编号: 497668
• 分子式: C16H22ClFN2O
• 平均质量: 312.8100832
• 单一同位素质量: 312.14046923
• SMILES: c1(C(=O)NCC2(N(C)C)CCCCC2)c(F)cccc1Cl
• Canonical SMILES: O=C(c1c(F)cccc1Cl)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C16H22ClFN2O/c1-20(2)16(9-4-3-5-10-16)11-19-15(21)14-12(17)7-6-8-13(14)18/h6-8H,3-5,9-11H2,1-2H3,(H,19,21)
• InChIKey: FRJIBXARJXBMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(dimethylamino)cyclohexyl]methyl}-6-fluorobenzamide
• IUPAC传统名: 2-chloro-N-{[1-(dimethylamino)cyclohexyl]methyl}-6-fluorobenzamide
• 别名: 2-chloro-N-{[1-(dimethylamino)cyclohexyl]methyl}-6-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.081821
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.15822841
• LogD (pH = 7.4): 1.4651077
• Log P: 3.5359926
• 摩尔折射率: 83.9772 cm^3
• 极化性: 32.101727 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.25
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4