1-[(3,4-dichlorophenyl)methyl]piperidin-3-ol

• ChemBase ID: 242870
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: N1(Cc2cc(c(cc2)Cl)Cl)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H15Cl2NO/c13-11-4-3-9(6-12(11)14)7-15-5-1-2-10(16)8-15/h3-4,6,10,16H,1-2,5,7-8H2
• InChIKey: CGWXRMJZQYQZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]piperidin-3-ol
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]piperidin-3-ol
• Synonyms: 1-[(3,4-dichlorophenyl)methyl]piperidin-3-ol

Database IDs

• MDL Number: MFCD01452152
• PubChem SID: 164298780
• PubChem CID: 2838635

CALCULATED PROPERTIES

• Acid pKa: 14.88585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.443668
• LogD (pH = 7.4): 2.768206
• Log P: 2.8981946
• Molar Refractivity: 67.7138 cm^3
• Polarizability: 26.567537 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.221

Product Information

• Purity: 95%