1-{5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase ID: 519201
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(c3n(ccn3)CC)CCC2)ccc1C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C21H27N5O2/c1-3-24-11-8-22-19(24)17-5-4-10-25(14-17)20(27)16-7-6-15(2)18(13-16)26-12-9-23-21(26)28/h6-8,11,13,17H,3-5,9-10,12,14H2,1-2H3,(H,23,28)
• InChIKey: GCMYMHTZIYLLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{5-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• Synonyms: 1-(5-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-methylphenyl)imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Polarizability: 40.55364 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.584643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94691116
• LogD (pH = 7.4): 1.5866786
• Log P: 1.61573
• Molar Refractivity: 108.2373 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: -0.01
• LOG S: -3.28