1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperidine-4-carbonitrile

• ChemBase ID: 502314
• Molecular Formular: C17H19ClN4
• Molecular Mass: 314.81256
• Monoisotopic Mass: 314.12982431
• SMILES: n1(ncc(c1)CN1CCC(C#N)(CC1)C)c1c(Cl)cccc1
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C17H19ClN4/c1-17(13-19)6-8-21(9-7-17)11-14-10-20-22(12-14)16-5-3-2-4-15(16)18/h2-5,10,12H,6-9,11H2,1H3
• InChIKey: ULNXBXCYCPOJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-{[1-(2-chlorophenyl)pyrazol-4-yl]methyl}-4-methylpiperidine-4-carbonitrile
• Synonyms: 1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2992283
• LogD (pH = 7.4): 2.9369767
• Log P: 3.2915795
• Molar Refractivity: 89.6294 cm^3
• Polarizability: 34.650032 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: 2.96
• LOG S: -3.28
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 3