2-methoxy-1-[3-(phenylamino)piperidin-1-yl]ethan-1-one

• ChemBase ID: 469705
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)COC)CC(Nc2ccccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c1-18-11-14(17)16-9-5-8-13(10-16)15-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3
• InChIKey: PLZFJZXQKQSOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[3-(phenylamino)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[3-(phenylamino)piperidin-1-yl]ethanone
• Synonyms: 1-(methoxyacetyl)-N-phenyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.82257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9406869
• LogD (pH = 7.4): 0.98244643
• Log P: 0.9830058
• Molar Refractivity: 72.2067 cm^3
• Polarizability: 27.372778 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.69
• LOG S: -2.01
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3