2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid

• ChemBase编号: 275355
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C1C(CCC(=O)N1C)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-15-12(16)8-7-11(14(17)18)13(15)9-3-5-10(19-2)6-4-9/h3-6,11,13H,7-8H2,1-2H3,(H,17,18)
• InChIKey: ICBHERHXGACVGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
• IUPAC传统名: 2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
• 别名: 2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid

登记号

• MDL号: MFCD07377684
• PubChem SID: 164331265
• PubChem CID: 23345239

理论计算性质

• Acid pKa: 4.1465383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27555442
• LogD (pH = 7.4): -1.9752566
• Log P: 1.0938563
• 摩尔折射率: 68.5875 cm^3
• 极化性: 26.762865 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 213 - 215°C
• 疏水性(logP): 1.026

产品相关信息

• 纯度: 95%