6-fluoro-3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinolin-4-ol

• ChemBase ID: 575244
• Molecular Formular: C21H23FN4O3
• Molecular Mass: 398.4307232
• Monoisotopic Mass: 398.17541884
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cnc2c(c1O)cc(cc2)F
• InChI: InChI=1S/C21H23FN4O3/c1-29-10-9-25-8-6-23-20(25)14-3-2-7-26(13-14)21(28)17-12-24-18-5-4-15(22)11-16(18)19(17)27/h4-6,8,11-12,14H,2-3,7,9-10,13H2,1H3,(H,24,27)
• InChIKey: FJQFILMQULNGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-3-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}quinolin-4-ol
• Synonyms: 6-fluoro-3-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.885861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8622783
• LogD (pH = 7.4): 2.4594445
• Log P: 2.5249345
• Molar Refractivity: 106.0263 cm^3
• Polarizability: 41.08405 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -4.13
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5