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

• ChemBase编号: 751464
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(CC(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)Cc1nonc1C
• InChI: InChI=1S/C17H19N3O4/c1-11-15(19-24-18-11)9-16(21)20-8-2-3-14(10-20)12-4-6-13(7-5-12)17(22)23/h4-7,14H,2-3,8-10H2,1H3,(H,22,23)
• InChIKey: ITSWOUQVVLZZKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0672584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08083002
• LogD (pH = 7.4): -1.7550364
• Log P: 1.3641952
• 摩尔折射率: 87.5361 cm^3
• 极化性: 32.569344 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.02
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4