1-[(3,4-difluorophenyl)methyl]-3-{[ethyl(methyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase ID: 645428
• Molecular Formular: C16H22F2N2O2
• Molecular Mass: 312.3548864
• Monoisotopic Mass: 312.16493439
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(CC)C)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H22F2N2O2/c1-3-19(2)11-16(22)7-4-8-20(15(16)21)10-12-5-6-13(17)14(18)9-12/h5-6,9,22H,3-4,7-8,10-11H2,1-2H3
• InChIKey: JDUPHHOTUSGKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-3-{[ethyl(methyl)amino]methyl}-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-3-{[ethyl(methyl)amino]methyl}-3-hydroxypiperidin-2-one
• Synonyms: 1-(3,4-difluorobenzyl)-3-{[ethyl(methyl)amino]methyl}-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.446161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6129777
• LogD (pH = 7.4): -0.12784563
• Log P: 1.678857
• Molar Refractivity: 81.0256 cm^3
• Polarizability: 30.757492 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -2.04
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4