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

• ChemBase编号: 363996
• 分子式: C22H21FN4O3
• 平均质量: 408.4255432
• 单一同位素质量: 408.15976877
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4ccc(cc4)F)ccc3)CCC2)nonc1C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nonc1C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H21FN4O3/c1-14-20(26-30-25-14)22(29)27-11-3-5-17(13-27)21(28)24-19-6-2-4-16(12-19)15-7-9-18(23)10-8-15/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,24,28)
• InChIKey: XMCMRDVBMABWLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8305514
• LogD (pH = 7.4): 2.8305511
• Log P: 2.8305514
• 摩尔折射率: 111.3777 cm^3
• 极化性: 41.7831 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: 3.98
• LOG S: -5.67
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4