4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine

• ChemBase编号: 372822
• 分子式: C17H21FN2O
• 平均质量: 288.3598432
• 单一同位素质量: 288.16379152
• SMILES: n1c(coc1C)CN1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1coc(n1)C
• InChI: InChI=1S/C17H21FN2O/c1-13-19-17(12-21-13)11-20-8-6-15(7-9-20)10-14-2-4-16(18)5-3-14/h2-5,12,15H,6-11H2,1H3
• InChIKey: OESYRVGQYQSVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine
• 别名: 4-(4-fluorobenzyl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.90873945
• LogD (pH = 7.4): 2.5540948
• Log P: 2.9195304
• 摩尔折射率: 80.8316 cm^3
• 极化性: 30.92829 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.63
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4