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

• ChemBase ID: 590110
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-fluoro-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-quinolin-4-one
• Synonyms: 8-fluoro-3-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]carbonyl}-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.876681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6534532
• LogD (pH = 7.4): 1.7723515
• Log P: 1.7452848
• Molar Refractivity: 95.2061 cm^3
• Polarizability: 35.444695 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.33
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2