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

• ChemBase ID: 386283
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2n[nH]cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1n[nH]cc1
• InChI: InChI=1S/C19H28N4O2/c1-2-25-19-6-4-3-5-16(19)13-23-11-10-22(15-18(23)8-12-24)14-17-7-9-20-21-17/h3-7,9,18,24H,2,8,10-15H2,1H3,(H,20,21)
• InChIKey: XGYLAYDXVSEUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49172533
• LogD (pH = 7.4): 1.1460769
• Log P: 1.5006527
• Molar Refractivity: 100.4683 cm^3
• Polarizability: 38.760403 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: 2.32
• LOG S: -0.58
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6