7-fluoro-2-methyl-4-[3-(pyridin-4-yl)azetidine-1-carbonyl]quinoline

• ChemBase编号: 379348
• 分子式: C19H16FN3O
• 平均质量: 321.3482432
• 单一同位素质量: 321.12774037
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)CC(C1)c1ccncc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CC(C1)c1ccncc1)C
• InChI: InChI=1S/C19H16FN3O/c1-12-8-17(16-3-2-15(20)9-18(16)22-12)19(24)23-10-14(11-23)13-4-6-21-7-5-13/h2-9,14H,10-11H2,1H3
• InChIKey: BZBZQIMJTWXXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[3-(pyridin-4-yl)azetidine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[3-(pyridin-4-yl)azetidine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8713807
• LogD (pH = 7.4): 1.9851388
• Log P: 1.9868549
• 摩尔折射率: 88.9099 cm^3
• 极化性: 34.677994 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.21
• LOG S: -1.28
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2