[4-({1-[2-methyl-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 525337
• 分子式: C21H22F3NO2
• 平均质量: 377.4000896
• 单一同位素质量: 377.16026361
• SMILES: C(=O)(N1CC(Cc2ccc(cc2)CO)CC1)c1cc(C(F)(F)F)ccc1C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C21H22F3NO2/c1-14-2-7-18(21(22,23)24)11-19(14)20(27)25-9-8-17(12-25)10-15-3-5-16(13-26)6-4-15/h2-7,11,17,26H,8-10,12-13H2,1H3
• InChIKey: GDIMBYOXYDMBQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[2-methyl-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[2-methyl-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[2-methyl-5-(trifluoromethyl)benzoyl]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): 4.244301
• LogD (pH = 7.4): 4.2443013
• Log P: 4.2443013
• 摩尔折射率: 99.4692 cm^3
• 极化性: 36.460983 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: 3.24
• LOG S: -4.72
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5