6-fluoro-2-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase ID: 522362
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: c12c(nc(cc1O)CN1CC(CN3CCN(CC3)C)CCC1)ccc(c2)F
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C21H29FN4O/c1-24-7-9-25(10-8-24)13-16-3-2-6-26(14-16)15-18-12-21(27)19-11-17(22)4-5-20(19)23-18/h4-5,11-12,16H,2-3,6-10,13-15H2,1H3,(H,23,27)
• InChIKey: FSLPBDOSQUJZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol
• Synonyms: 6-fluoro-2-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.135517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.233955
• LogD (pH = 7.4): 0.75305885
• Log P: 2.0021372
• Molar Refractivity: 106.4175 cm^3
• Polarizability: 42.41804 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -2.58
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4