1-phenyl-4-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine

• ChemBase ID: 613765
• Molecular Formular: C25H31N5
• Molecular Mass: 401.54714
• Monoisotopic Mass: 401.25794602
• SMILES: n1(nccc1)c1cc(CN2CC(N3CCN(CC3)c3ccccc3)CCC2)ccc1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H31N5/c1-2-8-23(9-3-1)28-15-17-29(18-16-28)25-11-5-13-27(21-25)20-22-7-4-10-24(19-22)30-14-6-12-26-30/h1-4,6-10,12,14,19,25H,5,11,13,15-18,20-21H2
• InChIKey: CWZXMHRGETYTKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine
• IUPAC Traditional name: 1-phenyl-4-(1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine
• Synonyms: 1-phenyl-4-{1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.73378867
• LogD (pH = 7.4): 2.3911204
• Log P: 4.22291
• Molar Refractivity: 124.7413 cm^3
• Polarizability: 48.21596 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.96
• LOG S: -4.09
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 5