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

• ChemBase编号: 662475
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: C(=O)(c1cocc1)N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cocc1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C24H24N2O3/c1-17-3-2-4-20(15-17)18-5-7-22(8-6-18)25-23(27)19-9-12-26(13-10-19)24(28)21-11-14-29-16-21/h2-8,11,14-16,19H,9-10,12-13H2,1H3,(H,25,27)
• InChIKey: KMPQXFMDYWIYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-3-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-furoyl)-N-(3'-methyl-4-biphenylyl)-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): 4.079543
• LogD (pH = 7.4): 4.079543
• Log P: 4.079543
• 摩尔折射率: 114.2798 cm^3
• 极化性: 43.852264 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: 3.2
• LOG S: -6.15
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4