N-{[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 862683
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H26N2O4/c1-30-23-14-13-22(31-23)25(29)27-15-5-6-18(17-27)16-26-24(28)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-4,7-14,18H,5-6,15-17H2,1H3,(H,26,28)
• InChIKey: PXRDHQCEASJGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-{[1-(5-methoxy-2-furoyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.296686
• LogD (pH = 7.4): 3.2966862
• Log P: 3.2966864
• 摩尔折射率: 118.3887 cm^3
• 极化性: 46.241795 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -6.42
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5