3-hydroxy-3-{[(2-methylpropyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase ID: 682456
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCC(C)C
• Canonical SMILES: CC(CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H32N2O2/c1-15(2)12-21-14-20(24)10-5-11-22(19(20)23)13-17-6-8-18(9-7-17)16(3)4/h6-9,15-16,21,24H,5,10-14H2,1-4H3
• InChIKey: OPWQTWYWNSNUGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-{[(2-methylpropyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-{[(2-methylpropyl)amino]methyl}piperidin-2-one
• Synonyms: 3-hydroxy-3-[(isobutylamino)methyl]-1-(4-isopropylbenzyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Polarizability: 38.659924 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.461923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.047800764
• LogD (pH = 7.4): 0.9384903
• Log P: 3.1429095
• Molar Refractivity: 98.4845 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.2