4-[5-methyl-2-oxo-4-(quinolin-6-ylmethyl)piperazin-1-yl]benzonitrile

• ChemBase编号: 790392
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc2c(nccc2)cc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H20N4O/c1-16-13-26(20-7-4-17(12-23)5-8-20)22(27)15-25(16)14-18-6-9-21-19(11-18)3-2-10-24-21/h2-11,16H,13-15H2,1H3
• InChIKey: KLVVBGGBKSGIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-2-oxo-4-(quinolin-6-ylmethyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[5-methyl-2-oxo-4-(quinolin-6-ylmethyl)piperazin-1-yl]benzonitrile
• 别名: 4-[5-methyl-2-oxo-4-(6-quinolinylmethyl)-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 17.521461
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.07548
• LogD (pH = 7.4): 2.9164913
• Log P: 2.9497948
• 摩尔折射率: 104.1712 cm^3
• 极化性: 41.44388 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.51
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3