(2S)-2-amino-3-phenyl-1-(piperidin-1-yl)propan-1-one

• ChemBase ID: 297720
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: c1ccc(cc1)C[C@@H](C(=O)N1CCCCC1)N
• Canonical SMILES: N[C@H](C(=O)N1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C14H20N2O/c15-13(11-12-7-3-1-4-8-12)14(17)16-9-5-2-6-10-16/h1,3-4,7-8,13H,2,5-6,9-11,15H2/t13-/m0/s1
• InChIKey: IZPOHNAFLAXBCQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-phenyl-1-(piperidin-1-yl)propan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-phenyl-1-(piperidin-1-yl)propan-1-one
• Synonyms: 1-Oxo-3-phenyl-1-(1-piperidinyl)-(2S)-propylamine; 1-氧代-3-苯基-1-(1-哌啶基)-(2S)-丙胺

Database IDs

• CAS Number: 29618-19-7
• MDL Number: MFCD01475890
• PubChem SID: 180683251
• PubChem CID: 715789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82315284
• LogD (pH = 7.4): 0.87083226
• Log P: 1.5683907
• Molar Refractivity: 68.8739 cm^3
• Polarizability: 27.074112 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A