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

• ChemBase ID: 698104
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: c1(n(ccn1)C(C)C)CN1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)Cc1nccn1C(C)C)c1ccccc1
• InChI: InChI=1S/C19H24N4/c1-16(2)23-13-10-21-18(23)14-22-11-8-19(15-20,9-12-22)17-6-4-3-5-7-17/h3-7,10,13,16H,8-9,11-12,14H2,1-2H3
• InChIKey: HGEDTTSDYSUPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidine-4-carbonitrile
• IUPAC Traditional name: 1-[(1-isopropylimidazol-2-yl)methyl]-4-phenylpiperidine-4-carbonitrile
• Synonyms: 1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-4-phenylpiperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5092485
• LogD (pH = 7.4): 2.6001778
• Log P: 2.687276
• Molar Refractivity: 92.9038 cm^3
• Polarizability: 35.7187 Å^3
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -2.56
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 4