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

• ChemBase编号: 557955
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O2/c1-2-17-12-18(21-24-17)19(23)22-11-3-4-15(13-22)6-5-14-7-9-16(20)10-8-14/h7-10,12,15H,2-6,11,13H2,1H3
• InChIKey: JTXASYFPIBQGRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1247
• LogD (pH = 7.4): 4.1247
• Log P: 4.1247
• 摩尔折射率: 91.8005 cm^3
• 极化性: 34.121468 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.01
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5