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

• ChemBase编号: 828727
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: N1(C(=O)CCC(C(=O)NCc2onc(c2)CC)C1)Cc1c(F)cccc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN3O3/c1-2-15-9-16(26-22-15)10-21-19(25)14-7-8-18(24)23(12-14)11-13-5-3-4-6-17(13)20/h3-6,9,14H,2,7-8,10-12H2,1H3,(H,21,25)
• InChIKey: IENOXOPFUHUTFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.795416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5921181
• LogD (pH = 7.4): 1.5921199
• Log P: 1.5921216
• 摩尔折射率: 94.5399 cm^3
• 极化性: 35.657204 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.54
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5