1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carbonitrile

• ChemBase ID: 383708
• Molecular Formular: C17H20N4
• Molecular Mass: 280.3675
• Monoisotopic Mass: 280.16879666
• SMILES: n1(nccc1)c1cc(c(CN2CC(C#N)CCC2)cc1)C
• Canonical SMILES: N#CC1CCCN(C1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C17H20N4/c1-14-10-17(21-9-3-7-19-21)6-5-16(14)13-20-8-2-4-15(11-18)12-20/h3,5-7,9-10,15H,2,4,8,12-13H2,1H3
• InChIKey: OPRNHYDUTAQYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carbonitrile
• IUPAC Traditional name: 1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidine-3-carbonitrile
• Synonyms: 1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1493487
• LogD (pH = 7.4): 2.6079283
• Log P: 2.8008494
• Molar Refractivity: 85.2108 cm^3
• Polarizability: 32.71719 Å^3
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.04
• LOG S: -2.24
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 3