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

• ChemBase编号: 403248
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(noc1C(C)C)N1CCN(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCN(CC1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H22N4O3/c1-12(2)15-18-17(19-24-15)21-9-7-20(8-10-21)11-13-3-5-14(6-4-13)16(22)23/h3-6,12H,7-11H2,1-2H3,(H,22,23)
• InChIKey: AEUPWYVASUYQFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6846888
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45349276
• LogD (pH = 7.4): 0.091533326
• Log P: 0.44732353
• 摩尔折射率: 92.6097 cm^3
• 极化性: 33.972683 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.67
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5