4-[(4-fluorophenyl)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine

• ChemBase编号: 655759
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: c1(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)ncoc1C
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C17H19FN2O2/c1-12-16(19-11-22-12)17(21)20-8-6-14(7-9-20)10-13-2-4-15(18)5-3-13/h2-5,11,14H,6-10H2,1H3
• InChIKey: JRVGCUIOEYKPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine
• 别名: 4-(4-fluorobenzyl)-1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.657001
• LogD (pH = 7.4): 2.657001
• Log P: 2.657001
• 摩尔折射率: 82.0199 cm^3
• 极化性: 30.453188 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.98
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3