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

• ChemBase编号: 565050
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: N1(C(=O)CCC(C(=O)NCc2onc(c2)CC)C1)CCc1cc(F)ccc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H24FN3O3/c1-2-17-11-18(27-23-17)12-22-20(26)15-6-7-19(25)24(13-15)9-8-14-4-3-5-16(21)10-14/h3-5,10-11,15H,2,6-9,12-13H2,1H3,(H,22,26)
• InChIKey: NLWFSJPMBNRBCG-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-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.83834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8807794
• LogD (pH = 7.4): 1.8807813
• Log P: 1.8807827
• 摩尔折射率: 99.2949 cm^3
• 极化性: 37.48919 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.02
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6