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

• ChemBase ID: 551093
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)CN1CCCCC1=O
• InChI: InChI=1S/C19H26N2O3/c22-18-10-4-5-11-21(18)14-19(23)20-12-6-9-17(13-20)24-15-16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15H2
• InChIKey: IZKQYZNUWRZXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.453356
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3500904
• LogD (pH = 7.4): 1.3500904
• Log P: 1.3500904
• Molar Refractivity: 92.3231 cm^3
• Polarizability: 35.919674 Å^3
• Polar Surface Area: 49.85 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: 1.98
• LOG S: -3.3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5