2-[4-(7-fluoro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 495008
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C21H18FN5O/c1-14-11-18(17-5-4-16(22)12-19(17)25-14)21(28)27-9-7-26(8-10-27)20-15(13-23)3-2-6-24-20/h2-6,11-12H,7-10H2,1H3
• InChIKey: ZPAQZIBORVJWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(7-fluoro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(7-fluoro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(7-fluoro-2-methyl-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): 2.6720695
• LogD (pH = 7.4): 2.6740606
• Log P: 2.674086
• 摩尔折射率: 104.0858 cm^3
• 极化性: 39.50226 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: 1.43
• LOG S: -3.42
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 2