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

• ChemBase编号: 489710
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1coc(n1)COc1cccc(c1)OC
• InChI: InChI=1S/C18H22N2O6/c1-24-13-3-2-4-14(9-13)25-11-16-19-15(10-26-16)17(22)20-7-5-18(23,12-21)6-8-20/h2-4,9-10,21,23H,5-8,11-12H2,1H3
• InChIKey: HNUNFRVUPTYFPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -1.62
• LOG S: -1.77
• 极化表面积: 105.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2

JChem

• 摩尔折射率: 92.0394 cm^3
• 极化性: 35.4516 Å^3
• 极化表面积: 105.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.806442
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.36699674
• LogD (pH = 7.4): -0.36699688
• Log P: -0.3669967