N-{1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidin-3-yl}acetamide

• ChemBase编号: 490548
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2CC(NC(=O)C)CCC2)oc(cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1CCCC(C1)NC(=O)C
• InChI: InChI=1S/C19H22N2O4/c1-13(22)20-15-6-4-10-21(12-15)19(23)18-9-8-17(25-18)14-5-3-7-16(11-14)24-2/h3,5,7-9,11,15H,4,6,10,12H2,1-2H3,(H,20,22)
• InChIKey: VQUPPZVHFBEKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidin-3-yl}acetamide
• IUPAC传统名: N-{1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidin-3-yl}acetamide
• 别名: N-{1-[5-(3-methoxyphenyl)-2-furoyl]piperidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.139349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2284673
• LogD (pH = 7.4): 1.2284675
• Log P: 1.2284675
• 摩尔折射率: 93.4024 cm^3
• 极化性: 36.874664 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.85
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4