1-(1-methyl-1H-pyrazole-5-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase ID: 572588
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)n(ncc1)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1ccnn1C)c1ccccc1
• InChI: InChI=1S/C17H18N4O/c1-20-15(7-10-19-20)16(22)21-11-8-17(13-18,9-12-21)14-5-3-2-4-6-14/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: AKQTYUAQHBZNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazole-5-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-(2-methylpyrazole-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• Synonyms: 1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4399623
• LogD (pH = 7.4): 1.439977
• Log P: 1.4399772
• Molar Refractivity: 95.6679 cm^3
• Polarizability: 31.493885 Å^3
• Polar Surface Area: 61.92 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: -0.18
• LOG S: -2.77
• Polar Surface Area: 61.92 Å^2