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

• ChemBase编号: 406073
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(onc1COC)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: COCc1noc(n1)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21N3O4/c1-23-11-15-18-16(24-19-15)10-20-8-2-3-14(9-20)12-4-6-13(7-5-12)17(21)22/h4-7,14H,2-3,8-11H2,1H3,(H,21,22)
• InChIKey: JUBGUWYZJQSEBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9319425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.71196973
• LogD (pH = 7.4): -0.9018157
• Log P: -0.71291137
• 摩尔折射率: 89.5864 cm^3
• 极化性: 33.547928 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.38
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6