8-fluoro-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]quinoline

• ChemBase编号: 760638
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H22FN3O/c1-13-5-2-3-10-23(13)15-11-22(12-15)19(24)17-9-8-14-6-4-7-16(20)18(14)21-17/h4,6-9,13,15H,2-3,5,10-12H2,1H3
• InChIKey: XOBVXVPCHDOILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]quinoline
• IUPAC传统名: 8-fluoro-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]quinoline
• 别名: 8-fluoro-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9481135
• LogD (pH = 7.4): 2.653985
• Log P: 3.131273
• 摩尔折射率: 90.9766 cm^3
• 极化性: 36.077732 Å^3
• 极化表面积: 36.44 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: 2.16
• LOG S: -3.43
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2