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

• ChemBase编号: 554041
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(nc(oc1)CN1C(CCc2ccc(cc2)O)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C19H24N2O4/c1-24-19(23)17-13-25-18(20-17)12-21-11-3-2-4-15(21)8-5-14-6-9-16(22)10-7-14/h6-7,9-10,13,15,22H,2-5,8,11-12H2,1H3
• InChIKey: QBHHILFGJVXRFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.301214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3020349
• LogD (pH = 7.4): 2.9739058
• Log P: 3.1832986
• 摩尔折射率: 94.0521 cm^3
• 极化性: 36.403374 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 2.8
• LOG S: -2.52
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7