4-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 842130
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: N1(Cc2c(C#N)cccc2)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H20N2O2/c21-12-18-3-1-2-4-19(18)14-22-10-9-16(13-22)11-15-5-7-17(8-6-15)20(23)24/h1-8,16H,9-11,13-14H2,(H,23,24)
• InChIKey: MVRGUTZPIIHABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-{[1-(2-cyanobenzyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.049802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0465395
• LogD (pH = 7.4): 1.0306282
• Log P: 1.0542876
• 摩尔折射率: 94.2871 cm^3
• 极化性: 35.84421 Å^3
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.64
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 5