6-fluoro-4-(3-methylpiperidine-1-carbonyl)-2-(1H-pyrazol-4-yl)quinoline

• ChemBase编号: 639552
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(C(=O)N2CC(CCC2)C)c2c(nc(c3c[nH]nc3)c1)ccc(c2)F
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cc(nc2c1cc(F)cc2)c1c[nH]nc1
• InChI: InChI=1S/C19H19FN4O/c1-12-3-2-6-24(11-12)19(25)16-8-18(13-9-21-22-10-13)23-17-5-4-14(20)7-15(16)17/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,21,22)
• InChIKey: HYJDWSQBRTXQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-(3-methylpiperidine-1-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 6-fluoro-4-(3-methylpiperidine-1-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• 别名: 6-fluoro-4-[(3-methylpiperidin-1-yl)carbonyl]-2-(1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• Acid pKa: 12.291782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.124138
• LogD (pH = 7.4): 3.1241872
• Log P: 3.1241934
• 摩尔折射率: 94.1327 cm^3
• 极化性: 37.513714 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2