1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(4-methylphenyl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 370249
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(Cc1ccc(cc1)C)C)O
• Canonical SMILES: Cc1ccc(cc1)CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN2O2/c1-17-4-6-18(7-5-17)14-24(2)16-22(27)12-3-13-25(21(22)26)15-19-8-10-20(23)11-9-19/h4-11,27H,3,12-16H2,1-2H3
• InChIKey: DOCZEVJRYVLPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(4-methylphenyl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(4-methylphenyl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(4-fluorobenzyl)-3-hydroxy-3-{[methyl(4-methylbenzyl)amino]methyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26425952
• LogD (pH = 7.4): 1.8974161
• Log P: 3.4172416
• Molar Refractivity: 105.7144 cm^3
• Polarizability: 40.530235 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: 4.18
• LOG S: -3.58
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6