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

• ChemBase ID: 674642
• Molecular Formular: C18H26F2N2O2
• Molecular Mass: 340.4080464
• Monoisotopic Mass: 340.19623452
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(CC(C)C)C)O
• Canonical SMILES: CC(CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)C)C
• InChI: InChI=1S/C18H26F2N2O2/c1-13(2)10-21(3)12-18(24)7-4-8-22(17(18)23)11-14-5-6-15(19)16(20)9-14/h5-6,9,13,24H,4,7-8,10-12H2,1-3H3
• InChIKey: PBEGBJZLJHBHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.458625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87081397
• LogD (pH = 7.4): 0.19877417
• Log P: 2.5663521
• Molar Refractivity: 90.0212 cm^3
• Polarizability: 34.415016 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -2.67
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5