1-(5-methoxyfuran-2-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 552177
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C25H26N2O4/c1-17-6-3-7-18(14-17)19-8-4-10-21(15-19)26-24(28)20-9-5-13-27(16-20)25(29)22-11-12-23(30-2)31-22/h3-4,6-8,10-12,14-15,20H,5,9,13,16H2,1-2H3,(H,26,28)
• InChIKey: XGXDAYNRKJJVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxyfuran-2-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(5-methoxyfuran-2-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(5-methoxy-2-furoyl)-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0870714
• LogD (pH = 7.4): 4.0870714
• Log P: 4.0870714
• 摩尔折射率: 119.7198 cm^3
• 极化性: 46.370487 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: 4.42
• LOG S: -6.75
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4