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

• ChemBase编号: 521093
• 分子式: C18H19ClN4OS
• 平均质量: 374.88766
• 单一同位素质量: 374.09680993
• SMILES: c1(nc(on1)CN1CCN(Cc2cc(Cl)ccc2)CC1)c1sccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C18H19ClN4OS/c19-15-4-1-3-14(11-15)12-22-6-8-23(9-7-22)13-17-20-18(21-24-17)16-5-2-10-25-16/h1-5,10-11H,6-9,12-13H2
• InChIKey: QUTUEEKZHJQYNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6830058
• LogD (pH = 7.4): 3.9066103
• Log P: 4.0043445
• 摩尔折射率: 112.3123 cm^3
• 极化性: 39.225784 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -2.31
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5