3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 332882
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C18H23N3O4/c22-16-6-9-19-18(24)21(16)12-17(23)20-10-7-15(8-11-20)25-13-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,19,24)
• InChIKey: BIPOHYSGNJXLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• Synonyms: 3-{2-[4-(benzyloxy)-1-piperidinyl]-2-oxoethyl}dihydro-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.355989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18547963
• LogD (pH = 7.4): -0.1854801
• Log P: -0.18547963
• Molar Refractivity: 91.4305 cm^3
• Polarizability: 35.33139 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -2.09
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5