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

• ChemBase编号: 709477
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: n1c(noc1CC)CN(C(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C20H25FN4O3/c1-3-18-22-17(23-28-18)13-24(2)20(27)15-7-8-19(26)25(12-15)10-9-14-5-4-6-16(21)11-14/h4-6,11,15H,3,7-10,12-13H2,1-2H3
• InChIKey: OEERQCBIFADTGJ-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]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2023396
• LogD (pH = 7.4): 2.20234
• Log P: 2.20234
• 摩尔折射率: 102.8481 cm^3
• 极化性: 38.487015 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 1.29
• LOG S: -2.65
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6