3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzonitrile

• ChemBase ID: 499466
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C19H22N4O/c1-14(2)23-11-8-21-18(23)16-6-9-22(10-7-16)19(24)17-5-3-4-15(12-17)13-20/h3-5,8,11-12,14,16H,6-7,9-10H2,1-2H3
• InChIKey: XJXSDBQGPFHEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• IUPAC Traditional name: 3-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]benzonitrile
• Synonyms: 3-{[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7297584
• LogD (pH = 7.4): 2.369625
• Log P: 2.3986905
• Molar Refractivity: 93.9072 cm^3
• Polarizability: 35.318485 Å^3
• Polar Surface Area: 61.92 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: 1.08
• LOG S: -2.74
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 3