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

• ChemBase编号: 836576
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: n1c(cc(o1)CN1CC(c2ccc(C(=O)O)cc2)CCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H24N2O3/c1-16-4-6-18(7-5-16)22-13-21(28-24-22)15-25-12-2-3-20(14-25)17-8-10-19(11-9-17)23(26)27/h4-11,13,20H,2-3,12,14-15H2,1H3,(H,26,27)
• InChIKey: FIDNLZYKFGMDEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9196713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0153122
• LogD (pH = 7.4): 2.0167189
• Log P: 2.021456
• 摩尔折射率: 109.6904 cm^3
• 极化性: 42.71713 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: 3.85
• LOG S: -5.23
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5