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

• ChemBase编号: 492866
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: C1(C(=O)N2CCC(C(=O)OCC)CC2)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O4/c1-2-25-19(24)14-7-9-22(10-8-14)18(23)17-12-16(21-26-17)11-13-3-5-15(20)6-4-13/h3-6,14,17H,2,7-12H2,1H3
• InChIKey: RVKKRSSFAVZCTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.380565
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3135855
• LogD (pH = 7.4): 2.3152444
• Log P: 2.3152657
• 摩尔折射率: 92.9225 cm^3
• 极化性: 35.942844 Å^3
• 极化表面积: 68.2 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: 0
• Log P: 2.94
• LOG S: -3.28
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 4