1-(1-hydroxy-1-phenylpropan-2-yl)-4-(phenylamino)piperidin-2-one

• ChemBase ID: 804699
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C1(CCN(C(=O)C1)C(C(c1ccccc1)O)C)Nc1ccccc1
• Canonical SMILES: OC(C(N1CCC(CC1=O)Nc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-15(20(24)16-8-4-2-5-9-16)22-13-12-18(14-19(22)23)21-17-10-6-3-7-11-17/h2-11,15,18,20-21,24H,12-14H2,1H3
• InChIKey: YKGWVPYIUSCMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-hydroxy-1-phenylpropan-2-yl)-4-(phenylamino)piperidin-2-one
• IUPAC Traditional name: 1-(1-hydroxy-1-phenylpropan-2-yl)-4-(phenylamino)piperidin-2-one
• Synonyms: 1-(2-HYDROXY-1-METHYL-2-PHENYL-ETHYL)-4-PHENYLAMINO-PIPERIDIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.862825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2094457
• LogD (pH = 7.4): 2.2596648
• Log P: 2.2603445
• Molar Refractivity: 96.2119 cm^3
• Polarizability: 36.895325 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%