3-(1-methylpiperidin-3-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide

• ChemBase编号: 338077
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(onc1CCNC(=O)CCC1CN(CCC1)C)c1ccccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-23-13-5-6-15(14-23)9-10-18(24)20-12-11-17-21-19(25-22-17)16-7-3-2-4-8-16/h2-4,7-8,15H,5-6,9-14H2,1H3,(H,20,24)
• InChIKey: ICEKVICYLLKSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide
• 别名: 3-(1-methyl-3-piperidinyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.637525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6909036
• LogD (pH = 7.4): 0.9280643
• Log P: 2.624516
• 摩尔折射率: 108.7284 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.6
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7