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

• ChemBase ID: 412473
• Molecular Formular: C19H26F2N4O
• Molecular Mass: 364.4327464
• Monoisotopic Mass: 364.20746791
• SMILES: N1(C(CN(CC1)CCCn1nccc1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N4O/c20-18-4-3-16(13-19(18)21)14-24-11-10-23(15-17(24)5-12-26)7-2-9-25-8-1-6-22-25/h1,3-4,6,8,13,17,26H,2,5,7,9-12,14-15H2
• InChIKey: JIDMCEOIUDREEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-4-[3-(pyrazol-1-yl)propyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(3,4-difluorobenzyl)-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): -1.1349466
• LogD (pH = 7.4): 0.61077666
• Log P: 1.7663316
• Molar Refractivity: 109.7693 cm^3
• Polarizability: 37.35058 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: 2.65
• LOG S: -2.16
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 8