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

• ChemBase编号: 435985
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc(no2)CC)CC)C1)Cc1c(F)cccc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)Cc1ccccc1F)Cc1onc(n1)CC
• InChI: InChI=1S/C20H25FN4O3/c1-3-17-22-18(28-23-17)13-24(4-2)20(27)15-9-10-19(26)25(12-15)11-14-7-5-6-8-16(14)21/h5-8,15H,3-4,9-13H2,1-2H3
• InChIKey: VOSGDPGLSDPGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-fluorobenzyl)-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): 2.2778242
• LogD (pH = 7.4): 2.2778244
• Log P: 2.2778244
• 摩尔折射率: 102.8417 cm^3
• 极化性: 38.484547 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: 1.38
• LOG S: -3.21
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7