2-{4-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 686427
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C21H21N5O/c1-15-4-5-16-12-18(21(27)24-19(16)11-15)14-25-7-9-26(10-8-25)20-17(13-22)3-2-6-23-20/h2-6,11-12H,7-10,14H2,1H3,(H,24,27)
• InChIKey: CLNCXQPURMQNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 10.697008
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6801809
• LogD (pH = 7.4): 3.3812873
• Log P: 3.8477318
• 摩尔折射率: 106.2844 cm^3
• 极化性: 40.997337 Å^3
• 极化表面积: 76.28 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.31
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3