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

• ChemBase ID: 515632
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(CC1)CCCn1nccc1)CCO
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1ccccc1OCC
• InChI: InChI=1S/C21H32N4O2/c1-2-27-21-8-4-3-7-19(21)17-24-15-14-23(18-20(24)9-16-26)11-6-13-25-12-5-10-22-25/h3-5,7-8,10,12,20,26H,2,6,9,11,13-18H2,1H3
• InChIKey: SCLQKAYITKVKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2501761
• LogD (pH = 7.4): 0.48887664
• Log P: 1.6800643
• Molar Refractivity: 120.5483 cm^3
• Polarizability: 42.367634 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.88
• LOG S: -1.35
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8