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

• ChemBase ID: 772106
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Oc1cc(CN2CCN(CC2)C2CCc3c(C2)cccc3)nc2c1cccc2
• InChI: InChI=1S/C24H27N3O/c28-24-16-20(25-23-8-4-3-7-22(23)24)17-26-11-13-27(14-12-26)21-10-9-18-5-1-2-6-19(18)15-21/h1-8,16,21H,9-15,17H2,(H,25,28)
• InChIKey: IIEMHHUGZBUVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 2-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}quinolin-4-ol
• Synonyms: 2-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.044494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2761747
• LogD (pH = 7.4): 2.9983833
• Log P: 4.0588546
• Molar Refractivity: 112.9792 cm^3
• Polarizability: 45.236965 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -4.09
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3