1-[4-(benzyloxy)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase ID: 489649
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: N1(C(=O)COCC2OCCCC2)CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)COCC1CCCCO1
• InChI: InChI=1S/C20H29NO4/c22-20(16-23-15-19-8-4-5-13-24-19)21-11-9-18(10-12-21)25-14-17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16H2
• InChIKey: RYCKZVFMHHMZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
• Synonyms: 4-(benzyloxy)-1-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.817749
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7917591
• LogD (pH = 7.4): 1.7917591
• Log P: 1.7917591
• Molar Refractivity: 96.6565 cm^3
• Polarizability: 37.93748 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.9
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7