3-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 434675
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H24N2O4/c1-13-18(14(2)26-21-13)8-9-19(23)22-10-4-7-17(12-22)15-5-3-6-16(11-15)20(24)25/h3,5-6,11,17H,4,7-10,12H2,1-2H3,(H,24,25)
• InChIKey: WYLGZNVDEXVTAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.398175
• 摩尔折射率: 98.7302 cm^3
• 极化性: 36.99366 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.042513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9279243
• LogD (pH = 7.4): -0.7369315

Provided by Chembridge

• Log P: 2.97
• LOG S: -4.33
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1