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

• ChemBase编号: 667637
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)COc2cc(OC)ccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C21H25NO4/c1-25-19-3-2-4-20(12-19)26-15-21(24)22-10-9-18(13-22)11-16-5-7-17(14-23)8-6-16/h2-8,12,18,23H,9-11,13-15H2,1H3
• InChIKey: ZKADNEJDSHKZSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.998818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3580892
• LogD (pH = 7.4): 2.3580892
• Log P: 2.3580892
• 摩尔折射率: 100.2091 cm^3
• 极化性: 38.940697 Å^3
• 极化表面积: 59.0 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: 2.16
• LOG S: -3.64
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7