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

• ChemBase编号: 787793
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1c(noc1CN1CC(N(CC1)C)CCO)c1ccc(C(=O)O)cc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-20-7-8-21(10-14(20)6-9-22)11-15-18-16(19-25-15)12-2-4-13(5-3-12)17(23)24/h2-5,14,22H,6-11H2,1H3,(H,23,24)
• InChIKey: NTPADDUZTFOFBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5925664
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8139403
• LogD (pH = 7.4): -1.942077
• Log P: -1.8146327
• 摩尔折射率: 104.0891 cm^3
• 极化性: 35.749187 Å^3
• 极化表面积: 102.93 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: 8
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.02
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6