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

• ChemBase ID: 739390
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(Cc3ccccc3)(CO)CCC2)ccc1C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-18-8-9-20(14-21(18)27-13-11-25-23(27)30)22(29)26-12-5-10-24(16-26,17-28)15-19-6-3-2-4-7-19/h2-4,6-9,14,28H,5,10-13,15-17H2,1H3,(H,25,30)
• InChIKey: DWOPVNRQOUCJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4959826
• LogD (pH = 7.4): 2.495983
• Log P: 2.495983
• Molar Refractivity: 117.0367 cm^3
• Polarizability: 44.427208 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -5.32
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5