4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine

• ChemBase编号: 647077
• 分子式: C17H21FN2O
• 平均质量: 288.3598432
• 单一同位素质量: 288.16379152
• SMILES: n1c(cc(o1)C)CN1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1noc(c1)C
• InChI: InChI=1S/C17H21FN2O/c1-13-10-17(19-21-13)12-20-8-6-15(7-9-20)11-14-2-4-16(18)5-3-14/h2-5,10,15H,6-9,11-12H2,1H3
• InChIKey: BEUQJLLEJGZPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine
• 别名: 4-(4-fluorobenzyl)-1-[(5-methyl-3-isoxazolyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3760377
• LogD (pH = 7.4): 3.0340207
• Log P: 3.418681
• 摩尔折射率: 82.2732 cm^3
• 极化性: 30.93144 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: 3.5
• LOG S: -3.46
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4