1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 451895
• 分子式: C21H22F3NO2
• 平均质量: 377.4000896
• 单一同位素质量: 377.16026361
• SMILES: N1(C(=O)Cc2c(C(F)(F)F)cccc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H22F3NO2/c22-21(23,24)19-7-2-1-6-18(19)12-20(27)25-9-8-16(13-25)10-15-4-3-5-17(11-15)14-26/h1-7,11,16,26H,8-10,12-14H2
• InChIKey: ZJDMKLGQKWRGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: {3-[(1-{[2-(trifluoromethyl)phenyl]acetyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7110453
• LogD (pH = 7.4): 3.7110453
• Log P: 3.7110453
• 摩尔折射率: 98.4794 cm^3
• 极化性: 36.737984 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: 3.3
• LOG S: -4.77
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6