1-[(4-fluorophenyl)methyl]-3-({[(4-fluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase ID: 865403
• Molecular Formular: C20H22F2N2O2
• Molecular Mass: 360.3976864
• Monoisotopic Mass: 360.16493439
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22F2N2O2/c21-17-6-2-15(3-7-17)12-23-14-20(26)10-1-11-24(19(20)25)13-16-4-8-18(22)9-5-16/h2-9,23,26H,1,10-14H2
• InChIKey: MDBPSJYBKPXWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.45047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16795613
• LogD (pH = 7.4): 1.4923841
• Log P: 2.663474
• Molar Refractivity: 95.5949 cm^3
• Polarizability: 36.618618 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.29
• LOG S: -4.34
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6