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

• ChemBase ID: 688981
• Molecular Formular: C21H31FN2O2
• Molecular Mass: 362.4814432
• Monoisotopic Mass: 362.23695646
• SMILES: C1(=O)C(O)(CNCc2cc(F)ccc2)CCCN1CCC1CCCCC1
• Canonical SMILES: Fc1cccc(c1)CNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C21H31FN2O2/c22-19-9-4-8-18(14-19)15-23-16-21(26)11-5-12-24(20(21)25)13-10-17-6-2-1-3-7-17/h4,8-9,14,17,23,26H,1-3,5-7,10-13,15-16H2
• InChIKey: DDIOISXXDDPEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.45187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48747984
• LogD (pH = 7.4): 2.16719
• Log P: 3.2771974
• Molar Refractivity: 101.1889 cm^3
• Polarizability: 39.500294 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: 3.8
• LOG S: -5.09
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7