4-methoxy-4-phenyl-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine

• ChemBase编号: 760335
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(oc(nn1)CCC)N1CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)(OC)c1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-3-7-15-18-19-16(22-15)20-12-10-17(21-2,11-13-20)14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3
• InChIKey: IJZFTIUBDNFYDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-4-phenyl-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine
• IUPAC传统名: 4-methoxy-4-phenyl-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine
• 别名: 4-methoxy-4-phenyl-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.624576
• LogD (pH = 7.4): 2.6245766
• Log P: 2.6245766
• 摩尔折射率: 87.5318 cm^3
• 极化性: 32.625282 Å^3
• 极化表面积: 51.39 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: 2.38
• LOG S: -3.43
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5