(3-{[1-(4-fluoro-2-methylbenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 662500
• 分子式: C20H22FNO2
• 平均质量: 327.3925832
• 单一同位素质量: 327.16345717
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C20H22FNO2/c1-14-9-18(21)5-6-19(14)20(24)22-8-7-16(12-22)10-15-3-2-4-17(11-15)13-23/h2-6,9,11,16,23H,7-8,10,12-13H2,1H3
• InChIKey: ABAFKAXKQMPEJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(4-fluoro-2-methylbenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(4-fluoro-2-methylbenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (3-{[1-(4-fluoro-2-methylbenzoyl)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): 3.5091546
• LogD (pH = 7.4): 3.5091548
• Log P: 3.5091548
• 摩尔折射率: 93.7119 cm^3
• 极化性: 35.104774 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: 2.4
• LOG S: -3.64
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4