1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine

• ChemBase编号: 635283
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(oc(nn1)C(C)(C)C)N1CCC(c2oc(nn2)c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nnc(o1)C1CCN(CC1)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C19H22FN5O2/c1-19(2,3)17-23-24-18(27-17)25-10-8-13(9-11-25)16-22-21-15(26-16)12-4-6-14(20)7-5-12/h4-7,13H,8-11H2,1-3H3
• InChIKey: FKAKABDCRCUYPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.211259
• LogD (pH = 7.4): 3.2112594
• Log P: 3.2112594
• 摩尔折射率: 111.5091 cm^3
• 极化性: 36.970196 Å^3
• 极化表面积: 81.08 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: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -4.93
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4