(3R)-3-{[4-(trifluoromethyl)phenyl]amino}pentanamide

• ChemBase编号: 179115
• 分子式: C12H15F3N2O
• 平均质量: 260.2555096
• 单一同位素质量: 260.11364777
• SMILES: c1c(ccc(c1)C(F)(F)F)N[C@H](CC)CC(=O)N
• Canonical SMILES: CC[C@@H](Nc1ccc(cc1)C(F)(F)F)CC(=O)N
• InChI: InChI=1S/C12H15F3N2O/c1-2-9(7-11(16)18)17-10-5-3-8(4-6-10)12(13,14)15/h3-6,9,17H,2,7H2,1H3,(H2,16,18)/t9-/m1/s1
• InChIKey: RZSARXINBOJSRD-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-{[4-(trifluoromethyl)phenyl]amino}pentanamide
• IUPAC传统名: (3R)-3-{[4-(trifluoromethyl)phenyl]amino}pentanamide
• 别名: (R)-3-[[4-(Trifluoromethyl)phenyl]amino]pentanamide; (3R)-3-[[4-(trifluoromethyl)phenyl]amino]pentanamide; (3R)-3-[(4-Trifluoromethylphenyl)amino]pentanamide

登记号

• CAS号: 667937-05-5
• PubChem SID: 164235025
• PubChem CID: 9899903

理论计算性质

• Acid pKa: 14.629863
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1185327
• LogD (pH = 7.4): 2.1703212
• Log P: 2.1710234
• 摩尔折射率: 63.7745 cm^3
• 极化性: 23.01847 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - T792040

Torcetrapib intermediate.

参考文献

• Kollonitsch, J., et al.: Nature., 346 (1955)