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

• ChemBase编号: 402199
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(CC(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cc1nonc1C
• InChI: InChI=1S/C17H19N3O4/c1-11-15(19-24-18-11)9-16(21)20-7-3-6-14(10-20)12-4-2-5-13(8-12)17(22)23/h2,4-5,8,14H,3,6-7,9-10H2,1H3,(H,22,23)
• InChIKey: BERAEZLCYGBMTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0409617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10600194
• LogD (pH = 7.4): -1.7709109
• Log P: 1.3641952
• 摩尔折射率: 87.5361 cm^3
• 极化性: 32.569378 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