2-methoxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 387720
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: N1(C(=O)COC)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1OC
• InChI: InChI=1S/C15H21NO4/c1-18-11-15(17)16-9-7-12(8-10-16)20-14-6-4-3-5-13(14)19-2/h3-6,12H,7-11H2,1-2H3
• InChIKey: RPPLJWXPFPVZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethanone
• Synonyms: 1-(methoxyacetyl)-4-(2-methoxyphenoxy)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.58
• LOG S: -2.59
• Polar Surface Area: 48.0 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.83546
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7374822
• LogD (pH = 7.4): 0.7374822
• Log P: 0.7374822
• Molar Refractivity: 75.1601 cm^3
• Polarizability: 29.446445 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5