1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 527203
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(CC(=O)N2CC(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)nonc1C
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C24H26N4O3/c1-16-6-3-7-18(12-16)19-8-4-10-21(13-19)25-24(30)20-9-5-11-28(15-20)23(29)14-22-17(2)26-31-27-22/h3-4,6-8,10,12-13,20H,5,9,11,14-15H2,1-2H3,(H,25,30)
• InChIKey: TVJPTUNFMMKWHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.181436
• LogD (pH = 7.4): 3.181436
• Log P: 3.181436
• 摩尔折射率: 120.2539 cm^3
• 极化性: 45.909107 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.63
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5