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

• ChemBase编号: 441513
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: N1(C(=O)CCc2c(F)cccc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CCc1ccccc1F
• InChI: InChI=1S/C21H24FNO2/c22-20-7-2-1-6-19(20)8-9-21(25)23-11-10-17(14-23)12-16-4-3-5-18(13-16)15-24/h1-7,13,17,24H,8-12,14-15H2
• InChIKey: HVJWSQXWLXEWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• 别名: [3-({1-[3-(2-fluorophenyl)propanoyl]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): 3.4204674
• LogD (pH = 7.4): 3.4204674
• Log P: 3.4204674
• 摩尔折射率: 97.3231 cm^3
• 极化性: 37.236454 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: 3.29
• LOG S: -4.5
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6