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

• ChemBase编号: 628783
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)nonc1C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C17H20FN3O2/c1-12-16(20-23-19-12)17(22)21-10-2-3-14(11-21)5-4-13-6-8-15(18)9-7-13/h6-9,14H,2-5,10-11H2,1H3
• InChIKey: PBAYZAALHLWPSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7582862
• LogD (pH = 7.4): 2.7582862
• Log P: 2.7582862
• 摩尔折射率: 85.6469 cm^3
• 极化性: 31.4559 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.58
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4