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

• ChemBase编号: 657323
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1C)c1ccc(CNC(=O)CCC2CN(CCC2)C)cc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C19H26N4O2/c1-14-21-19(22-25-14)17-8-5-15(6-9-17)12-20-18(24)10-7-16-4-3-11-23(2)13-16/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3,(H,20,24)
• InChIKey: LHMUYTDRYQFKND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.444513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8400667
• LogD (pH = 7.4): 0.7789013
• Log P: 2.475353
• 摩尔折射率: 109.2685 cm^3
• 极化性: 37.892437 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: 1.88
• LOG S: -3.3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6