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

• ChemBase编号: 424052
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(oc(n1)CCC(=O)N(CCN1CCCCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)c1ccccc1)CCN1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-22(14-15-23-12-6-3-7-13-23)18(24)11-10-17-20-21-19(25-17)16-8-4-2-5-9-16/h2,4-5,8-9H,3,6-7,10-15H2,1H3
• InChIKey: JEMZQZRJVVLUFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5022833
• LogD (pH = 7.4): 0.23329793
• Log P: 1.4368035
• 摩尔折射率: 109.1959 cm^3
• 极化性: 37.97762 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.39
• LOG S: -2.51
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7