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

• ChemBase编号: 432511
• 分子式: C12H18N2O5
• 平均质量: 270.28172
• 单一同位素质量: 270.12157169
• SMILES: c1(nc(oc1)CN1CCC(CC1)(O)CO)C(=O)OC
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1occ(n1)C(=O)OC
• InChI: InChI=1S/C12H18N2O5/c1-18-11(16)9-7-19-10(13-9)6-14-4-2-12(17,8-15)3-5-14/h7,15,17H,2-6,8H2,1H3
• InChIKey: ORQBGMDOZJFLEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8487893
• LogD (pH = 7.4): -1.151873
• Log P: -1.329246
• 摩尔折射率: 66.1966 cm^3
• 极化性: 25.80241 Å^3
• 极化表面积: 96.03 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: 7
• 质子供体: 2
• Log P: -1.43
• LOG S: 0.57
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5