2-[5-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-yl]benzonitrile

• ChemBase ID: 600094
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(oc(cc1)CN1C(CCn2cncc2)CCCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C22H24N4O/c23-15-18-5-1-2-7-21(18)22-9-8-20(27-22)16-26-12-4-3-6-19(26)10-13-25-14-11-24-17-25/h1-2,5,7-9,11,14,17,19H,3-4,6,10,12-13,16H2
• InChIKey: LZGKUYFDGLFOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-yl]benzonitrile
• IUPAC Traditional name: 2-[5-({2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-yl]benzonitrile
• Synonyms: 2-[5-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-2-furyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.38563895
• LogD (pH = 7.4): 1.3715324
• Log P: 3.2752318
• Molar Refractivity: 106.345 cm^3
• Polarizability: 41.8624 Å^3
• Polar Surface Area: 57.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -3.57
• Polar Surface Area: 57.99 Å^2
• Rotatable Bonds: 6