1-(4-fluorophenyl)-4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butane-1,4-dione

• ChemBase编号: 659564
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FNO3/c23-20-7-5-19(6-8-20)21(26)9-10-22(27)24-12-11-18(14-24)13-16-1-3-17(15-25)4-2-16/h1-8,18,25H,9-15H2
• InChIKey: CZMVXFVEPFQPEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-{3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 14.712426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7206607
• LogD (pH = 7.4): 2.7206607
• Log P: 2.7206607
• 摩尔折射率: 102.7106 cm^3
• 极化性: 39.141582 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7