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

• ChemBase编号: 744175
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3)CCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C18H21FN2O2/c1-13-11-17(20-23-13)18(22)21-10-4-5-14(12-21)8-9-15-6-2-3-7-16(15)19/h2-3,6-7,11,14H,4-5,8-10,12H2,1H3
• InChIKey: PSEYPOYJNFXNKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 3-[2-(2-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: 32.29011 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: 3.17
• LOG S: -4.93
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4