3-[2-(4-fluorophenyl)ethyl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine

• ChemBase编号: 834790
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(nnc(o1)C)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1nnc(o1)C
• InChI: InChI=1S/C17H22FN3O/c1-13-19-20-17(22-13)12-21-10-2-3-15(11-21)5-4-14-6-8-16(18)9-7-14/h6-9,15H,2-5,10-12H2,1H3
• InChIKey: JKVUYRLLUUJQKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37299627
• LogD (pH = 7.4): 2.0521693
• Log P: 2.4732957
• 摩尔折射率: 85.421 cm^3
• 极化性: 31.91146 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.43
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5