3-[4-(7-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]propanamide

• ChemBase编号: 582555
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(nc2c(c(c1)C)ccc(c2)F)N1CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C17H21FN4O/c1-12-10-17(20-15-11-13(18)2-3-14(12)15)22-8-6-21(7-9-22)5-4-16(19)23/h2-3,10-11H,4-9H2,1H3,(H2,19,23)
• InChIKey: CLGZLWXXMSCLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(7-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]propanamide
• IUPAC传统名: 3-[4-(7-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]propanamide
• 别名: 3-[4-(7-fluoro-4-methyl-2-quinolinyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.275658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29853126
• LogD (pH = 7.4): 1.5622787
• Log P: 2.2446983
• 摩尔折射率: 88.6353 cm^3
• 极化性: 34.382465 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.95
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4