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

• ChemBase ID: 398916
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(cn(nc1)C)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cnn(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-3-26-20-6-4-17(5-7-20)15-24-10-9-23(16-19(24)8-11-25)14-18-12-21-22(2)13-18/h4-7,12-13,19,25H,3,8-11,14-16H2,1-2H3
• InChIKey: RHFCTIGOXKGRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8628245
• LogD (pH = 7.4): 0.8933214
• Log P: 1.5428568
• Molar Refractivity: 116.2065 cm^3
• Polarizability: 40.520542 Å^3
• Polar Surface Area: 53.76 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: 2.34
• LOG S: -1.63
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6