3-[(diethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 715460
• Molecular Formular: C17H24F2N2O2
• Molecular Mass: 326.3814664
• Monoisotopic Mass: 326.18058446
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(CC)CC)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)CC
• InChI: InChI=1S/C17H24F2N2O2/c1-3-20(4-2)12-17(23)8-5-9-21(16(17)22)11-13-6-7-14(18)15(19)10-13/h6-7,10,23H,3-5,8-9,11-12H2,1-2H3
• InChIKey: GIDNHYZJYULQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -2.52
• Polar Surface Area: 43.78 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.449467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3421673
• LogD (pH = 7.4): -0.035538115
• Log P: 2.0356648
• Molar Refractivity: 85.7742 cm^3
• Polarizability: 32.585415 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6