1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylphenoxy)piperidine

• ChemBase编号: 419656
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: n1c(noc1CN1CCC(Oc2cc(ccc2)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClN3O2/c1-15-4-2-7-19(12-15)26-18-8-10-25(11-9-18)14-20-23-21(24-27-20)16-5-3-6-17(22)13-16/h2-7,12-13,18H,8-11,14H2,1H3
• InChIKey: KFFIHVXVUWAPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylphenoxy)piperidine
• 别名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4554503
• LogD (pH = 7.4): 4.8043294
• Log P: 4.943277
• 摩尔折射率: 117.7851 cm^3
• 极化性: 41.460056 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: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.66
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5