1-(3,4-dimethoxybenzoyl)piperidin-4-amine hydrochloride

• ChemBase ID: 276706
• Molecular Formular: C14H21ClN2O3
• Molecular Mass: 300.78114
• Monoisotopic Mass: 300.12407022
• SMILES: C(=O)(N1CCC(CC1)N)c1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCC(CC1)N.Cl
• InChI: InChI=1S/C14H20N2O3.ClH/c1-18-12-4-3-10(9-13(12)19-2)14(17)16-7-5-11(15)6-8-16;/h3-4,9,11H,5-8,15H2,1-2H3;1H
• InChIKey: OQOVYBLNTCUYQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxybenzoyl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(3,4-dimethoxybenzoyl)piperidin-4-amine hydrochloride
• Synonyms: 1-[(3,4-dimethoxyphenyl)carbonyl]piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD09455691
• PubChem SID: 164332616
• PubChem CID: 17221651

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8507538
• LogD (pH = 7.4): -2.2818112
• Log P: 0.1670735
• Molar Refractivity: 73.238 cm^3
• Polarizability: 28.210604 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): -0.289

Product Information

• Purity: 95%