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

• ChemBase编号: 434560
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)noc(c1)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C18H21FN2O2/c1-13-11-17(20-23-13)18(22)21-10-2-3-15(12-21)5-4-14-6-8-16(19)9-7-14/h6-9,11,15H,2-5,10,12H2,1H3
• InChIKey: SCTBVYIANNENKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6021774
• LogD (pH = 7.4): 3.6021774
• Log P: 3.6021774
• 摩尔折射率: 87.2765 cm^3
• 极化性: 32.28841 Å^3
• 极化表面积: 46.34 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: 2.28
• LOG S: -3.45
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4