8-fluoro-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 590110
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C19H22FN3O2/c1-12-5-2-3-8-23(12)13-10-22(11-13)19(25)15-9-21-17-14(18(15)24)6-4-7-16(17)20/h4,6-7,9,12-13H,2-3,5,8,10-11H2,1H3,(H,21,24)
• InChIKey: PDPGGBIVYALBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-3-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 6.876681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6534532
• LogD (pH = 7.4): 1.7723515
• Log P: 1.7452848
• 摩尔折射率: 95.2061 cm^3
• 极化性: 35.444695 Å^3
• 极化表面积: 52.65 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: 3.08
• LOG S: -4.33
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2