ethyl 4-[4-(5-methylfuran-2-yl)benzamido]piperidine-1-carboxylate

• ChemBase编号: 316560
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(oc(cc1)C)c1ccc(C(=O)NC2CCN(C(=O)OCC)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C20H24N2O4/c1-3-25-20(24)22-12-10-17(11-13-22)21-19(23)16-7-5-15(6-8-16)18-9-4-14(2)26-18/h4-9,17H,3,10-13H2,1-2H3,(H,21,23)
• InChIKey: FIQQAAXMHQKJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(5-methylfuran-2-yl)benzamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(5-methylfuran-2-yl)benzamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[4-(5-methyl-2-furyl)benzoyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.714751
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1843948
• LogD (pH = 7.4): 2.184395
• Log P: 2.184395
• 摩尔折射率: 98.8044 cm^3
• 极化性: 38.643955 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.28
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5