1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 835974
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(nc(on1)CC)N1CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: CCc1onc(n1)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O2/c1-2-20-25-22(26-29-20)27-12-4-6-17(14-27)21(28)24-19-7-3-5-16(13-19)15-8-10-18(23)11-9-15/h3,5,7-11,13,17H,2,4,6,12,14H2,1H3,(H,24,28)
• InChIKey: HXFSIJOVQWHXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-(4'-fluorobiphenyl-3-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.835079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.714948
• LogD (pH = 7.4): 4.714949
• Log P: 4.714949
• 摩尔折射率: 111.9741 cm^3
• 极化性: 41.880215 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.59
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5