4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile

• ChemBase编号: 4878
• 分子式: C22H20ClN5O
• 平均质量: 405.8801
• 单一同位素质量: 405.13563797
• SMILES: N1(CCN(C(=O)C1)c1cc(ccc1)Cl)Cc1n(Cc2ccc(cc2)C#N)cnc1
• Canonical SMILES: N#Cc1ccc(cc1)Cn1cncc1CN1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2
• InChIKey: JNUGFGAVPBYSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile
• IUPAC传统名: 4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}imidazol-1-yl)methyl]benzonitrile
• 别名: 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE

登记号

• PubChem SID: 99443698; 160968310
• PubChem CID: 216454

理论计算性质

JChem

• Acid pKa: 17.528164
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1994298
• LogD (pH = 7.4): 2.6972623
• Log P: 2.72929
• 摩尔折射率: 112.9775 cm^3
• 极化性: 42.986237 Å^3
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.96
• LOG S: -3.38
• 溶解度: 1.70e-01 g/l

详细说明

DrugBank - DB07227

Drug information: experimental