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

• ChemBase编号: 599152
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C20H23NO3/c22-14-17-5-3-4-15(11-17)10-16-8-9-21(12-16)13-18-6-1-2-7-19(18)20(23)24/h1-7,11,16,22H,8-10,12-14H2,(H,23,24)
• InChIKey: VGBUXYVUXXNCHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2041342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42152795
• LogD (pH = 7.4): 0.4220681
• Log P: 0.42279863
• 摩尔折射率: 95.3814 cm^3
• 极化性: 36.467476 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.89
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6