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

• ChemBase ID: 333681
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(O)(CO)CCC2)ccc1C
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C17H23N3O4/c1-12-3-4-13(9-14(12)20-8-6-18-16(20)23)15(22)19-7-2-5-17(24,10-19)11-21/h3-4,9,21,24H,2,5-8,10-11H2,1H3,(H,18,23)
• InChIKey: TUKJKDVLKKIZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555207
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.38582927
• LogD (pH = 7.4): -0.38582942
• Log P: -0.38582912
• Molar Refractivity: 89.2397 cm^3
• Polarizability: 33.676983 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.95
• LOG S: -1.28
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 3