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

• ChemBase ID: 518870
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(C#N)(CC1)c1ccccc1)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)C(n1ccnc1C(C)C)C)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-16(2)19-23-11-14-25(19)17(3)20(26)24-12-9-21(15-22,10-13-24)18-7-5-4-6-8-18/h4-8,11,14,16-17H,9-10,12-13H2,1-3H3
• InChIKey: JEHBVYGDBAMWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0023873
• LogD (pH = 7.4): 2.8204632
• Log P: 2.9530735
• Molar Refractivity: 101.7029 cm^3
• Polarizability: 39.07357 Å^3
• Polar Surface Area: 61.92 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: 1.98
• LOG S: -3.71
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 4