1-(2-methylfuran-3-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 506457
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(c4cc(ccc4)C)cc3)CC2)c(occ1)C
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C25H26N2O3/c1-17-4-3-5-21(16-17)19-6-8-22(9-7-19)26-24(28)20-10-13-27(14-11-20)25(29)23-12-15-30-18(23)2/h3-9,12,15-16,20H,10-11,13-14H2,1-2H3,(H,26,28)
• InChIKey: AFFUUSDMSIKYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylfuran-3-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methylfuran-3-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-(2-methyl-3-furoyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.279104
• LogD (pH = 7.4): 4.279104
• Log P: 4.279104
• 摩尔折射率: 119.4295 cm^3
• 极化性: 45.619957 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -6.37
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4