6-fluoro-3-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}quinolin-4-ol

• ChemBase ID: 716324
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: c1(C(=O)N2CCN([C@@H]3[C@@H](O)CCCC3)CC2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)c1cnc2c(c1O)cc(cc2)F
• InChI: InChI=1S/C20H24FN3O3/c21-13-5-6-16-14(11-13)19(26)15(12-22-16)20(27)24-9-7-23(8-10-24)17-3-1-2-4-18(17)25/h5-6,11-12,17-18,25H,1-4,7-10H2,(H,22,26)/t17-,18-/m0/s1
• InChIKey: LXUYFOFQDIOIQV-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-3-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}quinolin-4-ol
• Synonyms: 6-fluoro-3-({4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazin-1-yl}carbonyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.879378
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5428224
• LogD (pH = 7.4): 2.1454656
• Log P: 2.324593
• Molar Refractivity: 99.4742 cm^3
• Polarizability: 39.15362 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.7
• LOG S: -4.23
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 2