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

• ChemBase编号: 547478
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: N1(Cc2cc(C#N)ccc2)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H20N2O2/c21-12-16-2-1-3-17(11-16)13-22-9-8-18(14-22)10-15-4-6-19(7-5-15)20(23)24/h1-7,11,18H,8-10,13-14H2,(H,23,24)
• InChIKey: JZISZVQQHVAQKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0506773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0366516
• LogD (pH = 7.4): 1.04302
• Log P: 1.0464451
• 摩尔折射率: 94.2871 cm^3
• 极化性: 35.843884 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