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

• ChemBase ID: 329949
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2ccc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H24N4O/c22-13-16-6-8-18(9-7-16)21(26)25-11-2-5-19(15-25)20-23-10-12-24(20)14-17-3-1-4-17/h6-10,12,17,19H,1-5,11,14-15H2
• InChIKey: DBJAEHPCYJJWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3397236
• LogD (pH = 7.4): 2.9775774
• Log P: 3.0063608
• Molar Refractivity: 101.1288 cm^3
• Polarizability: 38.27325 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: 1.74
• LOG S: -3.49
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 4