3-[(3,3-dimethylcyclohexyl)amino]-N-(2-fluorophenyl)propanamide

• ChemBase编号: 437711
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: N(C(=O)CCNC1CC(CCC1)(C)C)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCNC1CCCC(C1)(C)C
• InChI: InChI=1S/C17H25FN2O/c1-17(2)10-5-6-13(12-17)19-11-9-16(21)20-15-8-4-3-7-14(15)18/h3-4,7-8,13,19H,5-6,9-12H2,1-2H3,(H,20,21)
• InChIKey: UETFRUNEOYNLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,3-dimethylcyclohexyl)amino]-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-[(3,3-dimethylcyclohexyl)amino]-N-(2-fluorophenyl)propanamide
• 别名: 3-[(3,3-dimethylcyclohexyl)amino]-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.948359
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.26061276
• LogD (pH = 7.4): 0.86653644
• Log P: 3.3831856
• 摩尔折射率: 84.009 cm^3
• 极化性: 32.22964 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 3.77
• LOG S: -4.55
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5