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

• ChemBase ID: 752686
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cn(nc1C)C
• InChI: InChI=1S/C21H32N4O2/c1-16-11-18(5-6-21(16)27-4)12-25-9-8-24(15-20(25)7-10-26)14-19-13-23(3)22-17(19)2/h5-6,11,13,20,26H,7-10,12,14-15H2,1-4H3
• InChIKey: MXGDRGRGYFYEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6991612
• LogD (pH = 7.4): 1.0715963
• Log P: 1.8308405
• Molar Refractivity: 121.0906 cm^3
• Polarizability: 42.205856 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.53
• LOG S: -2.15
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6