3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase ID: 506358
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: c1(C(=O)N2CC(CN(C)C)(O)CCC2)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1c[nH]c2c(c1=O)cccc2F)C
• InChI: InChI=1S/C18H22FN3O3/c1-21(2)10-18(25)7-4-8-22(11-18)17(24)13-9-20-15-12(16(13)23)5-3-6-14(15)19/h3,5-6,9,25H,4,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: RNMRUJHELPDZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-8-fluoro-1H-quinolin-4-one
• Synonyms: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)-8-fluoro-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0350513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5821123
• LogD (pH = 7.4): -0.25051296
• Log P: -0.17309977
• Molar Refractivity: 94.3372 cm^3
• Polarizability: 34.982643 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -2.83
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3