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

• ChemBase编号: 401389
• 分子式: C22H25ClN4O
• 平均质量: 396.9131
• 单一同位素质量: 396.17168912
• SMILES: n1c(onc1CCc1ccccc1)CN1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C22H25ClN4O/c23-20-8-4-7-19(15-20)16-26-11-13-27(14-12-26)17-22-24-21(25-28-22)10-9-18-5-2-1-3-6-18/h1-8,15H,9-14,16-17H2
• InChIKey: VXTRYZOSFMWRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(3-chlorobenzyl)-4-{[3-(2-phenylethyl)-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): 3.4513285
• LogD (pH = 7.4): 4.655176
• Log P: 4.7477307
• 摩尔折射率: 113.9586 cm^3
• 极化性: 43.381283 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.11
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7