1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(3,4,5-trifluorophenyl)ethan-1-one

• ChemBase编号: 542886
• 分子式: C20H20F3NO2
• 平均质量: 363.3735096
• 单一同位素质量: 363.14461355
• SMILES: N1(C(=O)Cc2cc(c(c(c2)F)F)F)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C20H20F3NO2/c21-17-8-16(9-18(22)20(17)23)10-19(26)24-5-4-14(11-24)6-13-2-1-3-15(7-13)12-25/h1-3,7-9,14,25H,4-6,10-12H2
• InChIKey: IHGWIIYBGWWCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(3,4,5-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(3,4,5-trifluorophenyl)ethanone
• 别名: [3-({1-[(3,4,5-trifluorophenyl)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): 3.2613025
• LogD (pH = 7.4): 3.2613025
• Log P: 3.2613027
• 摩尔折射率: 93.1549 cm^3
• 极化性: 34.81903 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: 2.74
• LOG S: -4.19
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5