4-(3-chlorophenoxy)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 486677
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1c(onc1CCC)CN1CCC(Oc2cc(Cl)ccc2)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCC(CC1)Oc1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-2-4-16-19-17(23-20-16)12-21-9-7-14(8-10-21)22-15-6-3-5-13(18)11-15/h3,5-6,11,14H,2,4,7-10,12H2,1H3
• InChIKey: FHGCCZPRIQKOAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6553433
• LogD (pH = 7.4): 3.6210244
• Log P: 3.6693394
• 摩尔折射率: 91.1851 cm^3
• 极化性: 34.886303 Å^3
• 极化表面积: 51.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.38
• 极化表面积: 51.39 Å^2