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

• ChemBase编号: 765889
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H25NO4/c1-16(25)20-5-7-21(8-6-20)27-15-22(26)23-10-9-18(13-23)11-17-3-2-4-19(12-17)14-24/h2-8,12,18,24H,9-11,13-15H2,1H3
• InChIKey: JXOAEJBEPVIOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: 1-[4-(2-{3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-2-oxoethoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.967708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0734081
• LogD (pH = 7.4): 2.0734081
• Log P: 2.0734081
• 摩尔折射率: 104.1487 cm^3
• 极化性: 40.15683 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.56
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7