5-{[2-(1-ethylpiperidin-4-yl)acetamido]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 721787
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c1(nc(on1)CNC(=O)CC1CCN(CC1)CC)C(=O)NC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1onc(n1)C(=O)NC
• InChI: InChI=1S/C14H23N5O3/c1-3-19-6-4-10(5-7-19)8-11(20)16-9-12-17-13(18-22-12)14(21)15-2/h10H,3-9H2,1-2H3,(H,15,21)(H,16,20)
• InChIKey: RZHNFHVHCAWKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(1-ethylpiperidin-4-yl)acetamido]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[2-(1-ethylpiperidin-4-yl)acetamido]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({[(1-ethyl-4-piperidinyl)acetyl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.354884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.646152
• LogD (pH = 7.4): -2.0092034
• Log P: -0.35338414
• 摩尔折射率: 82.6043 cm^3
• 极化性: 30.64647 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.32
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6