4-{5-[(4-acetamidopiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid

• ChemBase编号: 697461
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1c(noc1CN1CCC(NC(=O)C)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(=O)NC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-11(22)18-14-6-8-21(9-7-14)10-15-19-16(20-25-15)12-2-4-13(5-3-12)17(23)24/h2-5,14H,6-10H2,1H3,(H,18,22)(H,23,24)
• InChIKey: JKROXECXHNLKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-acetamidopiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid
• IUPAC传统名: 4-{5-[(4-acetamidopiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid
• 别名: 4-(5-{[4-(acetylamino)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6904433
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8491853
• LogD (pH = 7.4): -2.2506385
• Log P: -1.8531082
• 摩尔折射率: 102.0367 cm^3
• 极化性: 34.829765 Å^3
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.29
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 5