2-[4-(2,8-dimethylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 491787
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N2CCN(c3c(C#N)cccn3)CC2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C22H21N5O/c1-15-5-3-7-18-19(13-16(2)25-20(15)18)22(28)27-11-9-26(10-12-27)21-17(14-23)6-4-8-24-21/h3-8,13H,9-12H2,1-2H3
• InChIKey: RVMMLIVGQLYJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,8-dimethylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(2,8-dimethylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(2,8-dimethyl-4-quinolinyl)carbonyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0400903
• LogD (pH = 7.4): 3.044746
• Log P: 3.0448055
• 摩尔折射率: 108.9106 cm^3
• 极化性: 41.618553 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.63
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 2