4-[2-(piperidin-1-yl)(2H4)ethoxy]benzoic acid hydrochloride

• ChemBase ID: 176777
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: C1CCCCN1CCOc1ccc(cc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)OCCN1CCCCC1.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15;/h4-7H,1-3,8-11H2,(H,16,17);1H
• InChIKey: CMVTYSMYHSVDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(piperidin-1-yl)(^2H₄)ethoxy]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[2-(piperidin-1-yl)(^2H₄)ethoxy]benzoic acid hydrochloride
• Synonyms: 4-[2-(1-Piperidinyl)ethoxy-d4]benzoic Acid, Hydrochloride Salt

Database IDs

• CAS Number: 1246815-60-0
• PubChem SID: 164232687
• PubChem CID: 71751690

CALCULATED PROPERTIES

• Acid pKa: 4.1514893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39756048
• LogD (pH = 7.4): -0.3938536
• Log P: -0.3869644
• Molar Refractivity: 69.9385 cm^3
• Polarizability: 27.018425 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; Hot Ethanol; Hot Water
• Apperance: White Solid
• Melting Point: 263-275°C dec.