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

• ChemBase ID: 323341
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: n1(nccc1)c1cc(CN2CC(N(CCc3ccccc3)CC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H30N4O/c29-17-11-24-20-26(15-16-27(24)14-10-21-6-2-1-3-7-21)19-22-8-4-9-23(18-22)28-13-5-12-25-28/h1-9,12-13,18,24,29H,10-11,14-17,19-20H2
• InChIKey: PXWSWXBLUDILNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 4.14

JChem

• Molar Refractivity: 119.208 cm^3
• Polarizability: 46.488907 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25086161
• LogD (pH = 7.4): 1.9523813
• Log P: 3.2903397