2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

• ChemBase ID: 616814
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2nc3c(c(c2)O)cccc3)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C19H23N5O/c1-22-7-6-20-19(22)14-24-10-8-23(9-11-24)13-15-12-18(25)16-4-2-3-5-17(16)21-15/h2-7,12H,8-11,13-14H2,1H3,(H,21,25)
• InChIKey: FEITVXZKRJCSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• IUPAC Traditional name: 2-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• Synonyms: 2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -1.75

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.025725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26818708
• LogD (pH = 7.4): 1.5278586
• Log P: 1.600169
• Molar Refractivity: 97.8219 cm^3
• Polarizability: 39.10525 Å^3
• Polar Surface Area: 57.42 Å^2