1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 386506
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(c4cc(ccc4)C)cc3)CC2)nonc1C
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C23H24N4O3/c1-15-4-3-5-19(14-15)17-6-8-20(9-7-17)24-22(28)18-10-12-27(13-11-18)23(29)21-16(2)25-30-26-21/h3-9,14,18H,10-13H2,1-2H3,(H,24,28)
• InChIKey: LNQMFPOBZVGHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0453634
• LogD (pH = 7.4): 3.0453632
• Log P: 3.0453634
• 摩尔折射率: 116.3565 cm^3
• 极化性: 43.863445 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.8
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4