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

• ChemBase编号: 604675
• 分子式: C23H18N4O
• 平均质量: 366.41522
• 单一同位素质量: 366.14806122
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)c2cnccc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cccnc1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C23H18N4O/c28-23(27-14-17(15-27)20-8-3-4-11-25-20)19-12-22(16-6-5-10-24-13-16)26-21-9-2-1-7-18(19)21/h1-13,17H,14-15H2
• InChIKey: QPLPJNWQVXKDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyridin-2-yl)azetidine-1-carbonyl]-2-(pyridin-3-yl)quinoline
• IUPAC传统名: 4-[3-(pyridin-2-yl)azetidine-1-carbonyl]-2-(pyridin-3-yl)quinoline
• 别名: 2-pyridin-3-yl-4-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7940843
• LogD (pH = 7.4): 2.849638
• Log P: 2.8503737
• 摩尔折射率: 106.1792 cm^3
• 极化性: 43.403194 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.5
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3