(4-{[1-(3-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 511729
• 分子式: C20H22FNO2
• 平均质量: 327.3925832
• 单一同位素质量: 327.16345717
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C20H22FNO2/c1-14-2-7-18(11-19(14)21)20(24)22-9-8-17(12-22)10-15-3-5-16(13-23)6-4-15/h2-7,11,17,23H,8-10,12-13H2,1H3
• InChIKey: BDDOGDFGCHBVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(3-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(3-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(3-fluoro-4-methylbenzoyl)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): 3.5091546
• LogD (pH = 7.4): 3.5091548
• Log P: 3.5091548
• 摩尔折射率: 93.7119 cm^3
• 极化性: 35.105827 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.67
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4