ethyl 2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 324014
• 分子式: C16H26N2O4
• 平均质量: 310.38864
• 单一同位素质量: 310.18925732
• SMILES: n1c(N2CCC(C(CC(C)C)O)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C16H26N2O4/c1-4-21-15(20)13-10-22-16(17-13)18-7-5-12(6-8-18)14(19)9-11(2)3/h10-12,14,19H,4-9H2,1-3H3
• InChIKey: XGLLHGMLVKFWGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.938639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.902912
• LogD (pH = 7.4): 2.902912
• Log P: 2.7029119
• 摩尔折射率: 83.7059 cm^3
• 极化性: 32.07505 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.01
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7