4-({1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)benzoic acid

• ChemBase编号: 754666
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC(Cc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H24N2O5/c1-13-17(12-26-2)18(21-27-13)19(23)22-9-3-4-15(11-22)10-14-5-7-16(8-6-14)20(24)25/h5-8,15H,3-4,9-12H2,1-2H3,(H,24,25)
• InChIKey: PXZKKBAUGJEGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)benzoic acid
• 别名: 4-[(1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-3-piperidinyl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1039243
• LogD (pH = 7.4): -0.5705287
• Log P: 2.5482664
• 摩尔折射率: 101.2824 cm^3
• 极化性: 37.59243 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.9
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 6