1-(3,4,5-triethoxybenzoyl)piperidine-3-carboxylic acid

• ChemBase编号: 238241
• 分子式: C19H27NO6
• 平均质量: 365.42078
• 单一同位素质量: 365.18383759
• SMILES: N1(C(=O)c2cc(c(c(c2)OCC)OCC)OCC)CC(C(=O)O)CCC1
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)C(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C19H27NO6/c1-4-24-15-10-14(11-16(25-5-2)17(15)26-6-3)18(21)20-9-7-8-13(12-20)19(22)23/h10-11,13H,4-9,12H2,1-3H3,(H,22,23)
• InChIKey: KOMGPYNSVIBDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4,5-triethoxybenzoyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3,4,5-triethoxybenzoyl)piperidine-3-carboxylic acid
• 别名: 1-[(3,4,5-triethoxyphenyl)carbonyl]piperidine-3-carboxylic acid

登记号

• MDL号: MFCD09043919
• PubChem SID: 164294151
• PubChem CID: 16771616

理论计算性质

• Acid pKa: 3.281095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10326527
• LogD (pH = 7.4): -1.3324026
• Log P: 2.0976665
• 摩尔折射率: 96.7931 cm^3
• 极化性: 37.142147 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 183 - 185°C
• 疏水性(logP): 2.267

产品相关信息

• 纯度: 95%