4-(4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 592462
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)CN(Cc2cc(ccc2OC)C(C)C)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)Cc1cc(ccc1OC)C(C)C
• InChI: InChI=1S/C22H25N3O2/c1-16(2)18-6-9-21(27-3)19(12-18)14-24-10-11-25(22(26)15-24)20-7-4-17(13-23)5-8-20/h4-9,12,16H,10-11,14-15H2,1-3H3
• InChIKey: AKCOOCGNEZKQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 4-{4-[(5-isopropyl-2-methoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-[4-(5-isopropyl-2-methoxybenzyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.33
• 极化表面积: 56.57 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.530901
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1321406
• LogD (pH = 7.4): 3.456703
• Log P: 3.462903
• 摩尔折射率: 106.4851 cm^3
• 极化性: 40.91639 Å^3
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 5