N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-methylpiperidine-3-carboxamide

• ChemBase编号: 344630
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)C1(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-3-23-11-7-10-19(2,14-23)18(24)20-13-16-21-17(25-22-16)12-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3,(H,20,24)
• InChIKey: YUZSQQTXAZDNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-methylpiperidine-3-carboxamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.9445305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70766926
• LogD (pH = 7.4): 0.63465744
• Log P: 2.7974339
• 摩尔折射率: 98.0865 cm^3
• 极化性: 37.21259 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: 2.13
• LOG S: -3.52
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6