1-(dimethyl-1,2-oxazole-4-carbonyl)-2-(4-fluorophenyl)piperidine

• ChemBase编号: 539799
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: C(=O)(c1c(onc1C)C)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H19FN2O2/c1-11-16(12(2)22-19-11)17(21)20-10-4-3-5-15(20)13-6-8-14(18)9-7-13/h6-9,15H,3-5,10H2,1-2H3
• InChIKey: VBFSJKBGINYSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-2-(4-fluorophenyl)piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-2-(4-fluorophenyl)piperidine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-2-(4-fluorophenyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.744014
• LogD (pH = 7.4): 2.7440233
• Log P: 2.7440233
• 摩尔折射率: 82.7542 cm^3
• 极化性: 30.446167 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 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: 2