1-cyclopropyl-6-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 618650
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(CC(C(=O)NCc2nc(on2)c2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4O3/c23-16-9-6-13(11-22(16)14-7-8-14)17(24)19-10-15-20-18(25-21-15)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,19,24)
• InChIKey: DKWXLAJEBYREFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-6-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopropyl-6-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.962446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4497952
• LogD (pH = 7.4): 1.4497944
• Log P: 1.4497955
• 摩尔折射率: 101.6126 cm^3
• 极化性: 35.118225 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.37
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5