2-amino-1-(4-hydroxypiperidin-1-yl)-3-phenylpropan-1-one hydrochloride

• ChemBase ID: 48888
• Molecular Formular: C14H21ClN2O2
• Molecular Mass: 284.78174
• Monoisotopic Mass: 284.1291556
• SMILES: C(=O)(N1CCC(CC1)O)C(Cc1ccccc1)N.Cl
• Canonical SMILES: NC(C(=O)N1CCC(CC1)O)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c15-13(10-11-4-2-1-3-5-11)14(18)16-8-6-12(17)7-9-16;/h1-5,12-13,17H,6-10,15H2;1H
• InChIKey: HPGZDLSERZREQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-hydroxypiperidin-1-yl)-3-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-hydroxypiperidin-1-yl)-3-phenylpropan-1-one hydrochloride
• Synonyms: 2-Amino-1-(4-hydroxy-1-piperidinyl)-3-phenyl-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562136
• PubChem SID: 162053651
• PubChem CID: 21710737

CALCULATED PROPERTIES

• Acid pKa: 15.177587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3554587
• LogD (pH = 7.4): -0.6614737
• Log P: 0.036084164
• Molar Refractivity: 70.4562 cm^3
• Polarizability: 27.683743 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false