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

• ChemBase编号: 740401
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(onc1CCNC(=O)C1CCN(CC1)C(C)C)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-14(2)23-12-9-15(10-13-23)18(24)20-11-8-17-21-19(25-22-17)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H,20,24)
• InChIKey: HTEQVWXAKVAJPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.580857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7743297
• LogD (pH = 7.4): 0.63786846
• Log P: 2.700077
• 摩尔折射率: 108.7967 cm^3
• 极化性: 37.977406 Å^3
• 极化表面积: 71.26 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: 2.47
• LOG S: -3.81
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6