4-(3,5-dimethoxyphenyl)piperidin-4-ol hydrochloride

• ChemBase ID: 238102
• Molecular Formular: C13H20ClNO3
• Molecular Mass: 273.7558
• Monoisotopic Mass: 273.11317119
• SMILES: c1(C2(CCNCC2)O)cc(cc(c1)OC)OC.Cl
• Canonical SMILES: COc1cc(cc(c1)OC)C1(O)CCNCC1.Cl
• InChI: InChI=1S/C13H19NO3.ClH/c1-16-11-7-10(8-12(9-11)17-2)13(15)3-5-14-6-4-13;/h7-9,14-15H,3-6H2,1-2H3;1H
• InChIKey: USMYGPHKDMWNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethoxyphenyl)piperidin-4-ol hydrochloride
• IUPAC Traditional name: 4-(3,5-dimethoxyphenyl)piperidin-4-ol hydrochloride
• Synonyms: 4-(3,5-dimethoxyphenyl)piperidin-4-ol hydrochloride

Database IDs

• MDL Number: MFCD22375340
• PubChem SID: 164294012
• PubChem CID: 71756091

CALCULATED PROPERTIES

• Acid pKa: 13.903896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6921751
• LogD (pH = 7.4): -1.4940512
• Log P: 0.4580804
• Molar Refractivity: 65.8463 cm^3
• Polarizability: 25.981876 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%