3-hydroxy-3-({methyl[(2-methylphenyl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase ID: 449743
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(Cc1c(C)cccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C23H30N2O2/c1-19-9-6-7-12-21(19)17-24(2)18-23(27)14-8-15-25(22(23)26)16-13-20-10-4-3-5-11-20/h3-7,9-12,27H,8,13-18H2,1-2H3
• InChIKey: WNVOJAOPTKFNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-({methyl[(2-methylphenyl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-3-({methyl[(2-methylphenyl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• Synonyms: 3-hydroxy-3-{[methyl(2-methylbenzyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4450245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38386443
• LogD (pH = 7.4): 1.9962562
• Log P: 3.5632007
• Molar Refractivity: 110.253 cm^3
• Polarizability: 42.7442 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.74
• LOG S: -5.07
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7