1-(2,5-dimethylfuran-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 534188
• 分子式: C16H23NO5
• 平均质量: 309.35752
• 单一同位素质量: 309.15762284
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)c(oc(c1)C)C
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cc(oc1C)C)C(=O)O
• InChI: InChI=1S/C16H23NO5/c1-11-9-13(12(2)22-11)14(18)17-7-4-5-16(10-17,15(19)20)6-8-21-3/h9H,4-8,10H2,1-3H3,(H,19,20)
• InChIKey: RCFWEFFNQBOWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-(2,5-dimethyl-3-furoyl)-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.53429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23750412
• LogD (pH = 7.4): -1.5343951
• Log P: 1.2466553
• 摩尔折射率: 81.7524 cm^3
• 极化性: 30.705439 Å^3
• 极化表面积: 79.98 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.62
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 5