3-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 587318
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: n1c(cc(o1)CN1CC(c2cc(C(=O)O)ccc2)CCC1)c1ccccc1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c25-22(26)18-9-4-8-17(12-18)19-10-5-11-24(14-19)15-20-13-21(23-27-20)16-6-2-1-3-7-16/h1-4,6-9,12-13,19H,5,10-11,14-15H2,(H,25,26)
• InChIKey: NHNIURWRXACLOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7789524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5037677
• LogD (pH = 7.4): 1.5019827
• Log P: 1.508156
• 摩尔折射率: 104.6492 cm^3
• 极化性: 40.952675 Å^3
• 极化表面积: 66.57 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: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.74
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5