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

• ChemBase编号: 426907
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: n1c(noc1CN1CCN(Cc2cc(OC)ccc2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H23ClN4O2/c1-27-19-4-2-3-16(13-19)14-25-9-11-26(12-10-25)15-20-23-21(24-28-20)17-5-7-18(22)8-6-17/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: PKVHXNIFDBPTJN-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-[(3-methoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(3-methoxyphenyl)methyl]piperazine
• 别名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4209132
• LogD (pH = 7.4): 3.938115
• Log P: 4.1686296
• 摩尔折射率: 121.8856 cm^3
• 极化性: 43.06213 Å^3
• 极化表面积: 54.63 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: 4.26
• LOG S: -2.15
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5