1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(2-phenylpropan-2-yl)amino]methyl}piperidin-2-one

• ChemBase ID: 453334
• Molecular Formular: C22H26F2N2O2
• Molecular Mass: 388.4508464
• Monoisotopic Mass: 388.19623452
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC(c1ccccc1)(C)C)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC(c1ccccc1)(C)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H26F2N2O2/c1-21(2,17-7-4-3-5-8-17)25-15-22(28)11-6-12-26(20(22)27)14-16-9-10-18(23)19(24)13-16/h3-5,7-10,13,25,28H,6,11-12,14-15H2,1-2H3
• InChIKey: QIPSOTUZGANKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(2-phenylpropan-2-yl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(2-phenylpropan-2-yl)amino]methyl}piperidin-2-one
• Synonyms: 1-(3,4-difluorobenzyl)-3-hydroxy-3-{[(1-methyl-1-phenylethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35621276
• LogD (pH = 7.4): 1.8745214
• Log P: 3.3606257
• Molar Refractivity: 104.6519 cm^3
• Polarizability: 40.284004 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -4.63
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6