2-{1-[(2-ethoxyphenyl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 829256
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2[nH]nc(c2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-3-26-20-7-5-4-6-17(20)13-24-10-9-23(15-19(24)8-11-25)14-18-12-16(2)21-22-18/h4-7,12,19,25H,3,8-11,13-15H2,1-2H3,(H,21,22)
• InChIKey: LUIBNDNMMJBIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(5-methyl-2H-pyrazol-3-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(2-ethoxybenzyl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.58849
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.65366745
• LogD (pH = 7.4): 1.0342554
• Log P: 1.4705521
• Molar Refractivity: 105.4595 cm^3
• Polarizability: 40.52198 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.59
• LOG S: -0.84
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6