3-({[(2,5-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase ID: 859112
• Molecular Formular: C22H26F2N2O2
• Molecular Mass: 388.4508464
• Monoisotopic Mass: 388.19623452
• SMILES: C1(=O)C(O)(CNCc2c(ccc(c2)F)F)CCCN1CCCc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1)F
• InChI: InChI=1S/C22H26F2N2O2/c23-19-9-10-20(24)18(14-19)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: OKXYVFLUAXJXTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2,5-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC Traditional name: 3-({[(2,5-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• Synonyms: 3-{[(2,5-difluorobenzyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0995424
• LogD (pH = 7.4): 2.8174582
• Log P: 3.396704
• Molar Refractivity: 104.9509 cm^3
• Polarizability: 40.289436 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: 3.42
• LOG S: -4.95
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8