1-{2-methyl-5-[3-(3-methylphenyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase ID: 540704
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(c3cc(ccc3)C)CCC2)ccc1C
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C23H27N3O2/c1-16-5-3-6-18(13-16)20-7-4-11-25(15-20)22(27)19-9-8-17(2)21(14-19)26-12-10-24-23(26)28/h3,5-6,8-9,13-14,20H,4,7,10-12,15H2,1-2H3,(H,24,28)
• InChIKey: VDJYSTYRWINCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-5-[3-(3-methylphenyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{2-methyl-5-[3-(3-methylphenyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• Synonyms: 1-(2-methyl-5-{[3-(3-methylphenyl)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4676058
• LogD (pH = 7.4): 3.467606
• Log P: 3.467606
• Molar Refractivity: 111.3041 cm^3
• Polarizability: 41.885788 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.29
• LOG S: -3.91
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3