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

• ChemBase ID: 785390
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(CN(Cc2n[nH]cc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1n[nH]cc1
• InChI: InChI=1S/C19H28N4O2/c1-15-11-16(3-4-19(15)25-2)12-23-9-8-22(14-18(23)6-10-24)13-17-5-7-20-21-17/h3-5,7,11,18,24H,6,8-10,12-14H2,1-2H3,(H,20,21)
• InChIKey: AHFUKGAMQKYVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.29
• LOG S: -1.15
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.62626624
• LogD (pH = 7.4): 1.1061299
• Log P: 1.6572661
• Molar Refractivity: 100.7609 cm^3
• Polarizability: 38.683723 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.18295
• H Acceptors: 5
• H Donor: 2