1-[(2-cyanophenyl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 408321
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: C1(C(=O)O)(CN(Cc2c(C#N)cccc2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1ccccc1C#N)C(=O)O
• InChI: InChI=1S/C17H20N2O2/c1-2-8-17(16(20)21)9-5-10-19(13-17)12-15-7-4-3-6-14(15)11-18/h2-4,6-7H,1,5,8-10,12-13H2,(H,20,21)
• InChIKey: HFTNHEYGZDFRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-cyanophenyl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(2-cyanophenyl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(2-cyanobenzyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.864297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41043013
• LogD (pH = 7.4): 0.39254555
• Log P: 0.41046906
• 摩尔折射率: 82.2973 cm^3
• 极化性: 31.63613 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: 2.55
• LOG S: -5.79
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 5