1-(3-methoxypropyl)-5-methyl-5-phenylpiperidin-2-one

• ChemBase ID: 513435
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCCOC
• Canonical SMILES: COCCCN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C16H23NO2/c1-16(14-7-4-3-5-8-14)10-9-15(18)17(13-16)11-6-12-19-2/h3-5,7-8H,6,9-13H2,1-2H3
• InChIKey: XLODZZULZGBSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)-5-methyl-5-phenylpiperidin-2-one
• IUPAC Traditional name: 1-(3-methoxypropyl)-5-methyl-5-phenylpiperidin-2-one
• Synonyms: 1-(3-methoxypropyl)-5-methyl-5-phenylpiperidin-2-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9783971
• LogD (pH = 7.4): 1.9783974
• Log P: 1.9783974
• Molar Refractivity: 76.6292 cm^3
• Polarizability: 29.914648 Å^3
• Polar Surface Area: 29.54 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 2.53
• LOG S: -3.4
• Polar Surface Area: 29.54 Å^2