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

• ChemBase ID: 505664
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: N1(Cc2c(C)cccc2)C(CN(CC1)CCCn1nccc1)CCO
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1ccccc1C
• InChI: InChI=1S/C20H30N4O/c1-18-6-2-3-7-19(18)16-23-14-13-22(17-20(23)8-15-25)10-5-12-24-11-4-9-21-24/h2-4,6-7,9,11,20,25H,5,8,10,12-17H2,1H3
• InChIKey: KYQLHEJLGRGYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1549217
• LogD (pH = 7.4): 0.48640794
• Log P: 1.994349
• Molar Refractivity: 114.3777 cm^3
• Polarizability: 39.78254 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -1.66
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 8