2-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 346525
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2nc3c(c(c2)O)cccc3)CCCC1
• Canonical SMILES: Oc1cc(CN2CCCCC2c2nc3c([nH]2)cccc3)nc2c1cccc2
• InChI: InChI=1S/C22H22N4O/c27-21-13-15(23-17-8-2-1-7-16(17)21)14-26-12-6-5-11-20(26)22-24-18-9-3-4-10-19(18)25-22/h1-4,7-10,13,20H,5-6,11-12,14H2,(H,23,27)(H,24,25)
• InChIKey: LLBSXSZUSBFMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 2-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 2-{[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.004488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3626823
• LogD (pH = 7.4): 3.976631
• Log P: 3.996424
• Molar Refractivity: 104.7181 cm^3
• Polarizability: 43.397453 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.93
• LOG S: -5.27
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3