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

• ChemBase编号: 343598
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: n1c(noc1CN1C(CN(c2ccc(cc2)C)CC1)C)c1ccc(cc1)Cl
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H23ClN4O/c1-15-3-9-19(10-4-15)26-12-11-25(16(2)13-26)14-20-23-21(24-27-20)17-5-7-18(22)8-6-17/h3-10,16H,11-14H2,1-2H3
• InChIKey: YUMVMSBHJZQSSB-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}-2-methyl-4-(4-methylphenyl)piperazine
• IUPAC传统名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-4-(4-methylphenyl)piperazine
• 别名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-4-(4-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.232436
• LogD (pH = 7.4): 5.449459
• Log P: 5.5454383
• 摩尔折射率: 120.7683 cm^3
• 极化性: 41.924484 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.93
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4