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

• ChemBase ID: 693670
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: C1(=O)C(O)(CNCc2cc(c(cc2)F)C)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc(c(c1)C)F)CCc1ccccc1
• InChI: InChI=1S/C22H27FN2O2/c1-17-14-19(8-9-20(17)23)15-24-16-22(27)11-5-12-25(21(22)26)13-10-18-6-3-2-4-7-18/h2-4,6-9,14,24,27H,5,10-13,15-16H2,1H3
• InChIKey: CXEPEUSFPQVHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46927005
• LogD (pH = 7.4): 2.1175683
• Log P: 3.3228548
• Molar Refractivity: 105.1747 cm^3
• Polarizability: 40.53408 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.33
• LOG S: -4.75
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7