2-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 584145
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1(C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C23H33N3O2/c27-13-10-20-17-25(11-12-26(20)15-18-6-2-1-3-7-18)16-19-14-23(28)21-8-4-5-9-22(21)24-19/h4-5,8-9,14,18,20,27H,1-3,6-7,10-13,15-17H2,(H,24,28)
• InChIKey: UPYDZPNCHNWULR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 2-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-4-ol
• Synonyms: 2-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.096571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.048654
• LogD (pH = 7.4): 1.4387927
• Log P: 2.8946092
• Molar Refractivity: 112.6037 cm^3
• Polarizability: 45.5753 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.82
• LOG S: -2.48
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6