ethyl 2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 490476
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(N2CCC(CC2)OCc2cnccc2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H21N3O4/c1-2-22-16(21)15-12-24-17(19-15)20-8-5-14(6-9-20)23-11-13-4-3-7-18-10-13/h3-4,7,10,12,14H,2,5-6,8-9,11H2,1H3
• InChIKey: ILXRCGPOWBAVAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.861404
• LogD (pH = 7.4): 1.9207277
• Log P: 1.7215531
• 摩尔折射率: 88.0024 cm^3
• 极化性: 33.480083 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 0.97
• LOG S: -1.15
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7