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

• ChemBase ID: 622311
• Molecular Formular: C23H31FN2O2
• Molecular Mass: 386.5028432
• Monoisotopic Mass: 386.23695646
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(CNC1C2CC3CC1CC(C2)C3)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C23H31FN2O2/c24-20-4-2-15(3-5-20)13-26-7-1-6-23(28,22(26)27)14-25-21-18-9-16-8-17(11-18)12-19(21)10-16/h2-5,16-19,21,25,28H,1,6-14H2
• InChIKey: BMCLGPBMRHDXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.478208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24833283
• LogD (pH = 7.4): 0.43235415
• Log P: 2.9721017
• Molar Refractivity: 106.2161 cm^3
• Polarizability: 41.729294 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.89
• LOG S: -4.44
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5