1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-methylimidazolidin-2-one

• ChemBase ID: 737058
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C1(=O)N(CC(=O)N2CC(OCc3ccccc3)CCC2)CCN1C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)CN1CCN(C1=O)C
• InChI: InChI=1S/C18H25N3O3/c1-19-10-11-21(18(19)23)13-17(22)20-9-5-8-16(12-20)24-14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3
• InChIKey: PGAFDPRRJSIFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-methylimidazolidin-2-one
• IUPAC Traditional name: 1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-methylimidazolidin-2-one
• Synonyms: 1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-methylimidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.402275
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.62080044
• LogD (pH = 7.4): 0.62080044
• Log P: 0.62080044
• Molar Refractivity: 91.3279 cm^3
• Polarizability: 35.225872 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -3.29
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5