2-(benzyloxy)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 488983
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)(N1CCCCC1)CN1CCN(C(=O)COCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCCCC1)COCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c24-19(22-9-5-2-6-10-22)15-21-11-13-23(14-12-21)20(25)17-26-16-18-7-3-1-4-8-18/h1,3-4,7-8H,2,5-6,9-17H2
• InChIKey: WDWJUKRRDXSTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(benzyloxy)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethanone
• Synonyms: 1-[(benzyloxy)acetyl]-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.784222
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3749681
• LogD (pH = 7.4): 0.7748406
• Log P: 0.7832939
• Molar Refractivity: 101.2176 cm^3
• Polarizability: 39.287365 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -4.09
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6