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

• ChemBase编号: 829092
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: n1c(noc1CN1CC(N(CC1)C)c1ccccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C20H21ClN4O/c1-24-10-11-25(13-18(24)15-6-3-2-4-7-15)14-19-22-20(23-26-19)16-8-5-9-17(21)12-16/h2-9,12,18H,10-11,13-14H2,1H3
• InChIKey: MOUOUQRHZNXDQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2283335
• LogD (pH = 7.4): 3.942452
• Log P: 4.425424
• 摩尔折射率: 115.0926 cm^3
• 极化性: 40.542793 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -2.65
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4