1-[(2-fluorophenyl)methyl]-6-oxo-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 552859
• 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)CCC)C1)Cc1c(F)cccc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3O3/c1-2-5-16-10-17(27-23-16)11-22-20(26)15-8-9-19(25)24(13-15)12-14-6-3-4-7-18(14)21/h3-4,6-7,10,15H,2,5,8-9,11-13H2,1H3,(H,22,26)
• InChIKey: JQYAVMHKZQDDMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.865923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0366871
• LogD (pH = 7.4): 2.0366888
• Log P: 2.0366902
• 摩尔折射率: 99.1409 cm^3
• 极化性: 37.48703 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: 1.88
• LOG S: -3.94
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5