N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 864160
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(noc1CC(C)C)CNC(=O)C1CN(c2ncccc2)CCC1
• Canonical SMILES: CC(Cc1onc(n1)CNC(=O)C1CCCN(C1)c1ccccn1)C
• InChI: InChI=1S/C18H25N5O2/c1-13(2)10-17-21-15(22-25-17)11-20-18(24)14-6-5-9-23(12-14)16-7-3-4-8-19-16/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,20,24)
• InChIKey: MJODRWSZHWGIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-pyridinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.786465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9051758
• LogD (pH = 7.4): 2.7734377
• Log P: 2.8176303
• 摩尔折射率: 96.5466 cm^3
• 极化性: 35.955444 Å^3
• 极化表面积: 84.15 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: 2.03
• LOG S: -4.45
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5