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

• ChemBase ID: 386217
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(CN(CC1)CCCn1nccc1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C21H32N4O2/c1-18-15-19(5-6-21(18)27-2)16-24-13-12-23(17-20(24)7-14-26)9-4-11-25-10-3-8-22-25/h3,5-6,8,10,15,20,26H,4,7,9,11-14,16-17H2,1-2H3
• InChIKey: HXQAECGRMYTRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[3-(pyrazol-1-yl)propyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(4-methoxy-3-methylbenzyl)-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): -1.1993163
• LogD (pH = 7.4): 0.5035261
• Log P: 1.8366778
• Molar Refractivity: 120.8409 cm^3
• Polarizability: 42.290703 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.85
• LOG S: -2.0
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8