2-chloro-4-(4-methoxypiperidine-1-carbonyl)phenol

• ChemBase ID: 243396
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: C(=O)(N1CCC(CC1)OC)c1cc(c(cc1)O)Cl
• Canonical SMILES: COC1CCN(CC1)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C13H16ClNO3/c1-18-10-4-6-15(7-5-10)13(17)9-2-3-12(16)11(14)8-9/h2-3,8,10,16H,4-7H2,1H3
• InChIKey: PFZJYLZIINXFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(4-methoxypiperidine-1-carbonyl)phenol
• IUPAC Traditional name: 2-chloro-4-(4-methoxypiperidine-1-carbonyl)phenol
• Synonyms: 2-chloro-4-(4-methoxypiperidine-1-carbonyl)phenol

Database IDs

• MDL Number: MFCD12627410
• PubChem SID: 164299306
• PubChem CID: 43216506

CALCULATED PROPERTIES

• Acid pKa: 6.9557166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5180696
• LogD (pH = 7.4): 0.9642749
• Log P: 1.5329037
• Molar Refractivity: 70.191 cm^3
• Polarizability: 26.719954 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.812

Product Information

• Purity: 95%