methyl 2-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 773346
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(nc(oc1)CN1CC(C(=O)Cc2ccccc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O4/c1-24-19(23)16-13-25-18(20-16)12-21-9-5-8-15(11-21)17(22)10-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3
• InChIKey: KEKRNWVRPGSRQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[3-(phenylacetyl)-1-piperidinyl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.401814
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8412387
• LogD (pH = 7.4): 2.6781595
• Log P: 2.512011
• 摩尔折射率: 92.7913 cm^3
• 极化性: 35.94901 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.4
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7