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

• ChemBase编号: 863661
• 分子式: C21H21ClN4O3
• 平均质量: 412.86944
• 单一同位素质量: 412.13021823
• SMILES: n1c(noc1CN1CCN(Cc2cc3c(OCO3)cc2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21ClN4O3/c22-17-4-2-16(3-5-17)21-23-20(29-24-21)13-26-9-7-25(8-10-26)12-15-1-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2
• InChIKey: UWOFUASRTFXKGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5745869
• LogD (pH = 7.4): 3.9158676
• Log P: 4.051812
• 摩尔折射率: 121.1893 cm^3
• 极化性: 43.02192 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 3.9
• LOG S: -1.64
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5