1-{2-[(2-methylprop-2-en-1-yl)oxy]benzamido}piperidine-3-carboxylic acid

• ChemBase编号: 601165
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)NN1CC(C(=O)O)CCC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NN1CCCC(C1)C(=O)O
• InChI: InChI=1S/C17H22N2O4/c1-12(2)11-23-15-8-4-3-7-14(15)16(20)18-19-9-5-6-13(10-19)17(21)22/h3-4,7-8,13H,1,5-6,9-11H2,2H3,(H,18,20)(H,21,22)
• InChIKey: NAOAOUWTVXCYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzamido}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzamido}piperidine-3-carboxylic acid
• 别名: 1-({2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7872114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.02189443
• LogD (pH = 7.4): -1.5303059
• Log P: 1.7391385
• 摩尔折射率: 86.3656 cm^3
• 极化性: 33.24358 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.85
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6