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

• ChemBase ID: 830262
• Molecular Formular: C24H34N2O2
• Molecular Mass: 382.53896
• Monoisotopic Mass: 382.26202834
• SMILES: C1(=O)C(CNC2C3CC4CC2CC(C3)C4)(O)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNC1C2CC3CC1CC(C2)C3)CCc1ccccc1
• InChI: InChI=1S/C24H34N2O2/c27-23-24(28,8-4-9-26(23)10-7-17-5-2-1-3-6-17)16-25-22-20-12-18-11-19(14-20)15-21(22)13-18/h1-3,5-6,18-22,25,28H,4,7-16H2
• InChIKey: YKFSPNUEYXFHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.479562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.102374025
• LogD (pH = 7.4): 0.5783059
• Log P: 3.1180608
• Molar Refractivity: 110.7547 cm^3
• Polarizability: 43.919724 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: 4.17
• LOG S: -4.74
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6