2-methyl-4-{4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 459365
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(C(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC1C(F)(F)F)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H22F3NO2/c1-16(2,23)10-9-12-5-7-13(8-6-12)15(22)21-11-3-4-14(21)17(18,19)20/h5-8,14,23H,3-4,9-11H2,1-2H3
• InChIKey: NJVVECDHXYSRRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3549306
• LogD (pH = 7.4): 3.3549309
• Log P: 3.3549309
• 摩尔折射率: 82.82 cm^3
• 极化性: 30.65457 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 1.72
• LOG S: -3.07
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5