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

• ChemBase编号: 371571
• 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)CCCN1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)CCCN1CCCCC1
• InChI: InChI=1S/C14H23N5O3/c1-15-14(21)13-17-12(22-18-13)10-16-11(20)6-5-9-19-7-3-2-4-8-19/h2-10H2,1H3,(H,15,21)(H,16,20)
• InChIKey: XFLFXAKYLXKAEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.357885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6566648
• LogD (pH = 7.4): -2.274644
• Log P: -0.16810593
• 摩尔折射率: 82.5797 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.52
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7