1-phenyl-1-[4-(piperidin-1-yl)phenyl]prop-2-yn-1-ol

• ChemBase ID: 298442
• Molecular Formular: C20H21NO
• Molecular Mass: 291.38684
• Monoisotopic Mass: 291.1623143
• SMILES: C#CC(c1ccccc1)(c1ccc(cc1)N1CCCCC1)O
• Canonical SMILES: C#CC(c1ccccc1)(c1ccc(cc1)N1CCCCC1)O
• InChI: InChI=1S/C20H21NO/c1-2-20(22,17-9-5-3-6-10-17)18-11-13-19(14-12-18)21-15-7-4-8-16-21/h1,3,5-6,9-14,22H,4,7-8,15-16H2
• InChIKey: AIBIEAJBGHJQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1-[4-(piperidin-1-yl)phenyl]prop-2-yn-1-ol
• IUPAC Traditional name: 1-phenyl-1-[4-(piperidin-1-yl)phenyl]prop-2-yn-1-ol
• Synonyms: 1-Phenyl-1-[4-(1-piperidinyl)phenyl]-2-propyn-1-ol; 1-苯基-1-[4-(1-哌啶基)苯基]-2-丙炔-1-醇

Database IDs

• CAS Number: 214746-69-7
• MDL Number: MFCD17677347
• PubChem SID: 180683973
• PubChem CID: 15536835

CALCULATED PROPERTIES

• Acid pKa: 11.9930105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7705789
• LogD (pH = 7.4): 3.9586542
• Log P: 3.9616783
• Molar Refractivity: 91.3981 cm^3
• Polarizability: 34.61143 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C

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

Product Information

• Purity: 97%