N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 855477
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: n1c(noc1CC)CNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1
• Canonical SMILES: CCc1onc(n1)CNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H23FN4O3/c1-2-17-22-16(23-27-17)11-21-19(26)14-6-7-18(25)24(12-14)9-8-13-4-3-5-15(20)10-13/h3-5,10,14H,2,6-9,11-12H2,1H3,(H,21,26)
• InChIKey: YWDZNSIFRFTTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.180854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9667529
• LogD (pH = 7.4): 1.9667464
• Log P: 1.9667531
• 摩尔折射率: 97.9514 cm^3
• 极化性: 36.659374 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.38
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6