2-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-yl]benzonitrile

• ChemBase ID: 321158
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(oc(cc1)CN1CCC(CCn2nccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H24N4O/c23-16-19-4-1-2-5-21(19)22-7-6-20(27-22)17-25-13-8-18(9-14-25)10-15-26-12-3-11-24-26/h1-7,11-12,18H,8-10,13-15,17H2
• InChIKey: OZEUBJZGVRUWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-yl]benzonitrile
• IUPAC Traditional name: 2-[5-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-yl]benzonitrile
• Synonyms: 2-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-2-furyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.31423843
• LogD (pH = 7.4): 1.9506662
• Log P: 3.46317
• Molar Refractivity: 117.6473 cm^3
• Polarizability: 41.856342 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: 2.98
• LOG S: -3.63
• Polar Surface Area: 57.99 Å^2
• Rotatable Bonds: 6