1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-3-methylpiperidin-3-ol

• ChemBase编号: 348169
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CC(O)(CCC1)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCCC(C1)(C)O
• InChI: InChI=1S/C18H22N2O5/c1-18(22)8-3-9-20(12-18)17(21)15-10-25-16(19-15)11-24-14-6-4-13(23-2)5-7-14/h4-7,10,22H,3,8-9,11-12H2,1-2H3
• InChIKey: BMIGUCFCCLMHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-3-methylpiperidin-3-ol
• IUPAC传统名: 1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-3-methylpiperidin-3-ol
• 别名: 1-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-3-methylpiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.667531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1373162
• LogD (pH = 7.4): 1.1373161
• Log P: 1.1373162
• 摩尔折射率: 90.2749 cm^3
• 极化性: 34.78412 Å^3
• 极化表面积: 85.03 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: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.67
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5