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

• ChemBase编号: 378418
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: n1c(noc1CN1C(c2cc(F)ccc2)CCCC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20FN3O/c21-17-10-6-9-16(13-17)18-11-4-5-12-24(18)14-19-22-20(23-25-19)15-7-2-1-3-8-15/h1-3,6-10,13,18H,4-5,11-12,14H2
• InChIKey: HFPCTVQNUOKYPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.538186
• LogD (pH = 7.4): 4.850846
• Log P: 4.9761777
• 摩尔折射率: 106.5961 cm^3
• 极化性: 36.79875 Å^3
• 极化表面积: 42.16 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: 4.52
• LOG S: -3.75
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4