3-ethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 567868
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)NC2CN(CCc3ccccc3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-16-13-18(24-21-16)19(23)20-17-9-6-11-22(14-17)12-10-15-7-4-3-5-8-15/h3-5,7-8,13,17H,2,6,9-12,14H2,1H3,(H,20,23)
• InChIKey: CYOLIFBSENDFRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-[1-(2-phenylethyl)-3-piperidinyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.582235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28443542
• LogD (pH = 7.4): 2.0355947
• Log P: 2.661358
• 摩尔折射率: 95.1689 cm^3
• 极化性: 35.961582 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.01
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5