3-({[(3,4-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase ID: 537967
• Molecular Formular: C22H26F2N2O2
• Molecular Mass: 388.4508464
• Monoisotopic Mass: 388.19623452
• SMILES: C1(=O)C(O)(CNCc2cc(c(cc2)F)F)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H26F2N2O2/c23-19-10-9-18(14-20(19)24)15-25-16-22(28)11-5-13-26(21(22)27)12-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-10,14,25,28H,4-5,8,11-13,15-16H2
• InChIKey: BBZKUTMDLGWMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3,4-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC Traditional name: 3-({[(3,4-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• Synonyms: 3-{[(3,4-difluorobenzyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7114867
• LogD (pH = 7.4): 2.4245546
• Log P: 3.396704
• Molar Refractivity: 104.9509 cm^3
• Polarizability: 40.28704 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.27
• LOG S: -4.83
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8