2-(4-fluorophenoxy)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 731213
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: N1(C(=O)COc2ccc(F)cc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO3/c21-18-5-7-19(8-6-18)25-14-20(24)22-10-9-17(12-22)11-15-1-3-16(13-23)4-2-15/h1-8,17,23H,9-14H2
• InChIKey: LOMRSRVBQNLFNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-fluorophenoxy)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: [4-({1-[(4-fluorophenoxy)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.99882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6584625
• LogD (pH = 7.4): 2.6584625
• Log P: 2.6584625
• 摩尔折射率: 93.9623 cm^3
• 极化性: 36.08731 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.83
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6