5-[(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)methyl]-2-methoxybenzoic acid

• ChemBase编号: 463463
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(Cc2ccc(cc2)CO)CC1)OC
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C21H25NO4/c1-26-20-7-6-17(11-19(20)21(24)25)12-22-9-8-18(13-22)10-15-2-4-16(14-23)5-3-15/h2-7,11,18,23H,8-10,12-14H2,1H3,(H,24,25)
• InChIKey: UYAIXVSHBBWTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)methyl]-2-methoxybenzoic acid
• IUPAC传统名: 5-[(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)methyl]-2-methoxybenzoic acid
• 别名: 5-({3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}methyl)-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2163942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26419756
• LogD (pH = 7.4): 0.26076722
• Log P: 0.2653295
• 摩尔折射率: 101.8446 cm^3
• 极化性: 38.985683 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.76
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7