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

• ChemBase编号: 342323
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(CC(C(=O)NCc2noc(c2)c2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N3O3/c23-18-9-6-14(12-22(18)16-7-8-16)19(24)20-11-15-10-17(25-21-15)13-4-2-1-3-5-13/h1-5,10,14,16H,6-9,11-12H2,(H,20,24)
• InChIKey: BYHMOQSJHAHJQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.900759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0873016
• LogD (pH = 7.4): 1.0873022
• Log P: 1.0873023
• 摩尔折射率: 92.3177 cm^3
• 极化性: 36.637676 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.17
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5