(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}quinolin-3-yl)methanol

• ChemBase ID: 465009
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: c1(nc2c(cc1CO)cccc2)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O/c22-19-6-3-4-16(12-19)14-24-8-10-25(11-9-24)21-18(15-26)13-17-5-1-2-7-20(17)23-21/h1-7,12-13,26H,8-11,14-15H2
• InChIKey: XLMZMLSRFLSBKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}quinolin-3-yl)methanol
• IUPAC Traditional name: (2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}quinolin-3-yl)methanol
• Synonyms: {2-[4-(3-fluorobenzyl)-1-piperazinyl]-3-quinolinyl}methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.46
• LOG S: -2.0
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 102.4164 cm^3
• Polarizability: 39.786407 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.649444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1304734
• LogD (pH = 7.4): 3.5973954
• Log P: 3.7803466