6-{4-[(8-methylquinolin-5-yl)methyl]piperazin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 345140
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: N1(c2nc(C#N)ccc2)CCN(Cc2c3c(nccc3)c(cc2)C)CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCN(CC1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H21N5/c1-16-7-8-17(19-5-3-9-23-21(16)19)15-25-10-12-26(13-11-25)20-6-2-4-18(14-22)24-20/h2-9H,10-13,15H2,1H3
• InChIKey: AYKAUSWUYUJJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(8-methylquinolin-5-yl)methyl]piperazin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[(8-methylquinolin-5-yl)methyl]piperazin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{4-[(8-methylquinolin-5-yl)methyl]piperazin-1-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5024872
• LogD (pH = 7.4): 3.2642312
• Log P: 3.9426901
• 摩尔折射率: 103.618 cm^3
• 极化性: 40.429863 Å^3
• 极化表面积: 56.05 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: 2.58
• LOG S: -3.17
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 3