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

• ChemBase ID: 433369
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H32N4O/c1-17(2)8-10-25-12-11-24(16-20(25)9-13-26)15-19-14-22-23-21(19)18-6-4-3-5-7-18/h3-7,14,17,20,26H,8-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: TUOBRUJZIDNDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15605038
• LogD (pH = 7.4): 1.3275583
• Log P: 3.1395648
• Molar Refractivity: 108.3525 cm^3
• Polarizability: 43.177773 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.97
• LOG S: -2.17
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7