4-({1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 419696
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(Cc2cc(c(cc2)OC)C)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H25NO3/c1-15-11-17(5-8-20(15)25-2)13-22-10-9-18(14-22)12-16-3-6-19(7-4-16)21(23)24/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,23,24)
• InChIKey: ZQQPKCAOJBHIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-{[1-(4-methoxy-3-methylbenzyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0481806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5348872
• LogD (pH = 7.4): 1.544624
• Log P: 1.5459607
• 摩尔折射率: 100.0699 cm^3
• 极化性: 38.296352 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 4.27
• LOG S: -5.32
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6