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

• ChemBase ID: 514059
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: c1(c2c(ccc1O)cccc2)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C22H32N2O2/c1-17(2)9-11-24-13-12-23(15-19(24)10-14-25)16-21-20-6-4-3-5-18(20)7-8-22(21)26/h3-8,17,19,25-26H,9-16H2,1-2H3
• InChIKey: YRGUBSJWATYTKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}naphthalen-2-ol
• IUPAC Traditional name: 1-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}naphthalen-2-ol
• Synonyms: 1-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)-1-piperazinyl]methyl}-2-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.187825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17619929
• LogD (pH = 7.4): 1.5986458
• Log P: 2.327479
• Molar Refractivity: 108.332 cm^3
• Polarizability: 43.540413 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.53
• LOG S: -1.99
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6