2-[1-(2-phenylethyl)-4-(quinolin-8-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 582526
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: N1(C(CN(Cc2c3ncccc3ccc2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C24H29N3O/c28-17-12-23-19-26(15-16-27(23)14-11-20-6-2-1-3-7-20)18-22-9-4-8-21-10-5-13-25-24(21)22/h1-10,13,23,28H,11-12,14-19H2
• InChIKey: OPSKGFSTYBPROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-phenylethyl)-4-(quinolin-8-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2-phenylethyl)-4-(quinolin-8-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(2-phenylethyl)-4-(8-quinolinylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.98
• LOG S: -2.72
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.26798934
• LogD (pH = 7.4): 1.9445008
• Log P: 3.362176
• Molar Refractivity: 114.7676 cm^3
• Polarizability: 46.078876 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1