3-{1-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}benzonitrile

• ChemBase ID: 821460
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(c3cc(C#N)ccc3)CC2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C22H22N4O2/c23-15-16-3-1-4-18(13-16)17-7-10-25(11-8-17)21(27)19-5-2-6-20(14-19)26-12-9-24-22(26)28/h1-6,13-14,17H,7-12H2,(H,24,28)
• InChIKey: YCCICWYKAOHOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}benzonitrile
• IUPAC Traditional name: 3-{1-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}benzonitrile
• Synonyms: 3-{1-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}benzonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 0.79
• LOG S: -2.87

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.585186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2189054
• LogD (pH = 7.4): 2.2189057
• Log P: 2.2189057
• Molar Refractivity: 107.0203 cm^3
• Polarizability: 40.189262 Å^3
• Polar Surface Area: 76.44 Å^2