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

• ChemBase ID: 471301
• Molecular Formular: C20H28F2N2O2
• Molecular Mass: 366.4453264
• Monoisotopic Mass: 366.21188459
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(C1CCCCC1)C)O
• Canonical SMILES: CN(C1CCCCC1)CC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H28F2N2O2/c1-23(16-8-3-2-4-9-16)14-20(26)11-6-12-24(19(20)25)13-15-7-5-10-17(21)18(15)22/h5,7,10,16,26H,2-4,6,8-9,11-14H2,1H3
• InChIKey: IMXPUZGLKKJEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.47113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34319985
• LogD (pH = 7.4): 0.5242305
• Log P: 3.1213195
• Molar Refractivity: 97.2912 cm^3
• Polarizability: 37.362064 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: 3.92
• LOG S: -3.15
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5