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

• ChemBase编号: 526770
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(CC(C(=O)NCCc2nc(no2)c2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4O3/c24-17-9-6-14(12-23(17)15-7-8-15)19(25)20-11-10-16-21-18(22-26-16)13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,20,25)
• InChIKey: PADRZYLVTAQQHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.295091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6405756
• LogD (pH = 7.4): 1.6405758
• Log P: 1.6405758
• 摩尔折射率: 106.4378 cm^3
• 极化性: 36.952938 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -3.16
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6