2-{4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 679333
• Molecular Formular: C18H31N3O3
• Molecular Mass: 337.45704
• Monoisotopic Mass: 337.23654187
• SMILES: N1(C(CN(Cc2c(c(ccn2)OC)OC)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C18H31N3O3/c1-14(2)11-21-9-8-20(12-15(21)6-10-22)13-16-18(24-4)17(23-3)5-7-19-16/h5,7,14-15,22H,6,8-13H2,1-4H3
• InChIKey: ZYJSOAYUIKPOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(3,4-dimethoxypyridin-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• Synonyms: 2-{4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-isobutyl-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2233043
• LogD (pH = 7.4): -0.40337718
• Log P: 0.9841471
• Molar Refractivity: 95.4702 cm^3
• Polarizability: 37.664024 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.85
• LOG S: -1.38
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 8