4,4,4-trifluoro-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 475077
• 分子式: C16H20F3NO2
• 平均质量: 315.3307096
• 单一同位素质量: 315.14461355
• SMILES: N1(C(=O)CCC(F)(F)F)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H20F3NO2/c17-16(18,19)7-5-15(22)20-8-6-14(10-20)9-12-1-3-13(11-21)4-2-12/h1-4,14,21H,5-11H2
• InChIKey: XROCZRAUSVVVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butan-1-one
• 别名: (4-{[1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.334123
• LogD (pH = 7.4): 2.334123
• Log P: 2.3341231
• 摩尔折射率: 77.795 cm^3
• 极化性: 29.104383 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.38
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6