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

• ChemBase编号: 391801
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(on2)CC)C1)Cc1c(F)cccc1
• Canonical SMILES: CCc1onc(n1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN4O3/c1-2-16-21-15(22-26-16)9-20-18(25)13-7-8-17(24)23(11-13)10-12-5-3-4-6-14(12)19/h3-6,13H,2,7-11H2,1H3,(H,20,25)
• InChIKey: MQOYQYTYRCSMIF-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-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.135137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6924533
• LogD (pH = 7.4): 1.6924462
• Log P: 1.6924535
• 摩尔折射率: 93.1964 cm^3
• 极化性: 34.831272 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.9
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5