1-{4-[4-(benzylamino)piperidin-1-yl]phenyl}-3-methylimidazolidin-2-one

• ChemBase ID: 421068
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C1(=O)N(CCN1C)c1ccc(N2CCC(NCc3ccccc3)CC2)cc1
• Canonical SMILES: CN1CCN(C1=O)c1ccc(cc1)N1CCC(CC1)NCc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-24-15-16-26(22(24)27)21-9-7-20(8-10-21)25-13-11-19(12-14-25)23-17-18-5-3-2-4-6-18/h2-10,19,23H,11-17H2,1H3
• InChIKey: BEZWMGLGVCPRHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(benzylamino)piperidin-1-yl]phenyl}-3-methylimidazolidin-2-one
• IUPAC Traditional name: 1-{4-[4-(benzylamino)piperidin-1-yl]phenyl}-3-methylimidazolidin-2-one
• Synonyms: 1-{4-[4-(benzylamino)-1-piperidinyl]phenyl}-3-methyl-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.71178097
• LogD (pH = 7.4): 0.19168131
• Log P: 2.4935791
• Molar Refractivity: 109.7356 cm^3
• Polarizability: 41.88422 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.76
• LOG S: -4.22
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5