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

• ChemBase编号: 419114
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(onc1CCOC)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: COCCc1noc(n1)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-24-9-7-16-19-17(25-20-16)12-21-8-3-6-15(11-21)13-4-2-5-14(10-13)18(22)23/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H,22,23)
• InChIKey: UUVTXCCBWCMUFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.786423
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.58086413
• LogD (pH = 7.4): -0.72985905
• Log P: -0.5817577
• 摩尔折射率: 94.2858 cm^3
• 极化性: 35.30599 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.63
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7