(3R)-N,N-diethyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide

• ChemBase编号: 280252
• 分子式: C10H18F3NO3
• 平均质量: 257.2500296
• 单一同位素质量: 257.1238781
• SMILES: C([C@](CC(=O)N(CC)CC)(CCO)O)(F)(F)F
• Canonical SMILES: OCC[C@](C(F)(F)F)(CC(=O)N(CC)CC)O
• InChI: InChI=1S/C10H18F3NO3/c1-3-14(4-2)8(16)7-9(17,5-6-15)10(11,12)13/h15,17H,3-7H2,1-2H3/t9-/m1/s1
• InChIKey: ZIMSRHJHTLIYPK-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N,N-diethyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide
• IUPAC传统名: (3R)-N,N-diethyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide
• 别名: (3R)-N,N-diethyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide

登记号

• MDL号: MFCD09702261
• PubChem SID: 180665783
• PubChem CID: 16228898

理论计算性质

• Acid pKa: 10.944518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14106749
• LogD (pH = 7.4): -0.14118966
• Log P: -0.14106585
• 摩尔折射率: 56.3257 cm^3
• 极化性: 21.146152 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.484

产品相关信息

• 纯度: 95%