1-(2-hydroxy-5-methylbenzoyl)piperidine-4-carboxylic acid

• ChemBase编号: 256975
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: c1(C(=O)N2CCC(C(=O)O)CC2)c(ccc(c1)C)O
• Canonical SMILES: O=C(c1cc(C)ccc1O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-9-2-3-12(16)11(8-9)13(17)15-6-4-10(5-7-15)14(18)19/h2-3,8,10,16H,4-7H2,1H3,(H,18,19)
• InChIKey: ITLFUSTVHIDZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-5-methylbenzoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-hydroxy-5-methylbenzoyl)piperidine-4-carboxylic acid
• 别名: 1-(2-hydroxy-5-methylbenzoyl)piperidine-4-carboxylic acid

登记号

• MDL号: MFCD09805742
• PubChem SID: 164312885
• PubChem CID: 20119438

理论计算性质

• Acid pKa: 3.803255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50472426
• LogD (pH = 7.4): -1.0874555
• Log P: 2.204205
• 摩尔折射率: 70.3338 cm^3
• 极化性: 26.415623 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 184 - 186°C
• 疏水性(logP): 0.656

产品相关信息

• 纯度: 95%