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

• ChemBase编号: 600629
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(onc1CC)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCc1noc(n1)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-2-15-18-16(23-19-15)11-20-9-3-4-14(10-20)12-5-7-13(8-6-12)17(21)22/h5-8,14H,2-4,9-11H2,1H3,(H,21,22)
• InChIKey: DKZYBEAJQXLMCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.926964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12679349
• LogD (pH = 7.4): -0.013235774
• Log P: 0.12807064
• 摩尔折射率: 87.7599 cm^3
• 极化性: 32.750603 Å^3
• 极化表面积: 79.46 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: 2.76
• LOG S: -3.86
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5