2-[1-methyl-4-(naphthalen-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 676032
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: N1(C(CN(Cc2cc3c(cc2)cccc3)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H24N2O/c1-19-9-10-20(14-18(19)8-11-21)13-15-6-7-16-4-2-3-5-17(16)12-15/h2-7,12,18,21H,8-11,13-14H2,1H3
• InChIKey: QCCZSRPGNZNJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-4-(naphthalen-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-methyl-4-(naphthalen-2-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-methyl-4-(2-naphthylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7927625
• LogD (pH = 7.4): 0.9341915
• Log P: 2.1808636
• Molar Refractivity: 87.9289 cm^3
• Polarizability: 35.60433 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -0.74
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4