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

• ChemBase编号: 794473
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H25NO3/c24-16-18-8-6-17(7-9-18)14-19-12-13-23(15-19)22(26)11-10-21(25)20-4-2-1-3-5-20/h1-9,19,24H,10-16H2
• InChIKey: RZYFXZKCYHMEKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.68674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5779586
• LogD (pH = 7.4): 2.5779588
• Log P: 2.5779588
• 摩尔折射率: 102.4942 cm^3
• 极化性: 39.48374 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: 2.69
• LOG S: -4.06
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7