4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 352839
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H21NO4/c1-12-10-17(13(2)24-12)18(21)20-9-3-4-16(11-20)14-5-7-15(8-6-14)19(22)23/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,22,23)
• InChIKey: XXXDQPYUFCZHJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-[1-(2,5-dimethyl-3-furoyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.06726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.372307
• LogD (pH = 7.4): -0.30189937
• Log P: 2.8173323
• 摩尔折射率: 91.7074 cm^3
• 极化性: 33.979855 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.48
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3