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

• ChemBase ID: 337978
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: n1[nH]c(cc1CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C22H34N4O2/c1-16(2)21-12-19(23-24-21)14-25-8-9-26(20(15-25)7-10-27)13-18-5-6-22(28-4)17(3)11-18/h5-6,11-12,16,20,27H,7-10,13-15H2,1-4H3,(H,23,24)
• InChIKey: UMUZSCISSZNPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.176841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45967332
• LogD (pH = 7.4): 2.1923506
• Log P: 2.7443225
• Molar Refractivity: 114.9062 cm^3
• Polarizability: 44.13136 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: 3.49
• LOG S: -2.67
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6