3-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]benzonitrile

• ChemBase ID: 500734
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(C2CN(C(=O)c3cc(C#N)ccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C20H24N4O/c1-2-3-10-23-12-9-22-19(23)18-8-5-11-24(15-18)20(25)17-7-4-6-16(13-17)14-21/h4,6-7,9,12-13,18H,2-3,5,8,10-11,15H2,1H3
• InChIKey: ZOEOREQYJWDDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.437382
• LogD (pH = 7.4): 3.0761964
• Log P: 3.1051137
• Molar Refractivity: 98.4594 cm^3
• Polarizability: 37.159916 Å^3
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.84
• LOG S: -3.49
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 5