ethyl 4-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-amido}piperidine-1-carboxylate

• ChemBase编号: 323105
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c1(C(=O)NC2CCN(C(=O)OCC)CC2)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1onc(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O4/c1-2-26-19(25)23-9-7-15(8-10-23)21-18(24)17-12-16(22-27-17)11-13-3-5-14(20)6-4-13/h3-6,12,15H,2,7-11H2,1H3,(H,21,24)
• InChIKey: TXUASHOTXHTCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-amido}piperidine-1-carboxylate
• 别名: ethyl 4-({[3-(4-fluorobenzyl)-5-isoxazolyl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.566278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6703194
• LogD (pH = 7.4): 1.6702939
• Log P: 1.6703202
• 摩尔折射率: 96.9769 cm^3
• 极化性: 36.203506 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -6.08
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4