1-[(2-cyanophenyl)methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 347982
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H22N2O3/c1-16-6-2-5-9-19(16)26-21(20(24)25)10-12-23(13-11-21)15-18-8-4-3-7-17(18)14-22/h2-9H,10-13,15H2,1H3,(H,24,25)
• InChIKey: ABVJEFSQCYMQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-cyanophenyl)methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-cyanophenyl)methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(2-cyanobenzyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.928387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9174004
• LogD (pH = 7.4): 0.70621115
• Log P: 0.9180245
• 摩尔折射率: 99.4721 cm^3
• 极化性: 38.38926 Å^3
• 极化表面积: 73.56 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: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -6.91
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 5