4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 401131
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H21NO5/c1-24-12-16-8-9-17(25-16)18(21)20-10-2-3-15(11-20)13-4-6-14(7-5-13)19(22)23/h4-9,15H,2-3,10-12H2,1H3,(H,22,23)
• InChIKey: KXLNPSTWHCXSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[5-(methoxymethyl)-2-furoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6889633
• LogD (pH = 7.4): -0.985243
• Log P: 2.1339886
• 摩尔折射率: 92.7301 cm^3
• 极化性: 34.847244 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: 2.38
• LOG S: -3.74
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 5