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

• ChemBase编号: 444261
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: n1c(noc1CN1CCC(Oc2c(OC)cccc2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O3/c1-26-18-4-2-3-5-19(18)27-17-10-12-25(13-11-17)14-20-23-21(24-28-20)15-6-8-16(22)9-7-15/h2-9,17H,10-14H2,1H3
• InChIKey: IMFITQXZBYSIGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8462443
• LogD (pH = 7.4): 4.131396
• Log P: 4.247386
• 摩尔折射率: 119.2071 cm^3
• 极化性: 42.22433 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.91
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5