3-{[(adamantan-1-yl)amino]methyl}-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase ID: 864916
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC12CC3CC(C1)CC(C2)C3)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C24H34N2O3/c1-29-21-5-2-4-17(11-21)15-26-7-3-6-24(28,22(26)27)16-25-23-12-18-8-19(13-23)10-20(9-18)14-23/h2,4-5,11,18-20,25,28H,3,6-10,12-16H2,1H3
• InChIKey: LXNCLJBMMLQZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(adamantan-1-yl)amino]methyl}-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-[(adamantan-1-ylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• Synonyms: 3-[(1-adamantylamino)methyl]-3-hydroxy-1-(3-methoxybenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.472015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6276666
• LogD (pH = 7.4): 0.12950034
• Log P: 2.5873322
• Molar Refractivity: 112.6295 cm^3
• Polarizability: 44.588093 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.67
• LOG S: -3.91
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5