1-(3,4,5-trimethoxybenzoyl)piperidin-4-amine hydrochloride

• ChemBase ID: 33887
• Molecular Formular: C15H23ClN2O4
• Molecular Mass: 330.80712
• Monoisotopic Mass: 330.13463491
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)N1CCC(CC1)N.Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCC(CC1)N.Cl
• InChI: InChI=1S/C15H22N2O4.ClH/c1-19-12-8-10(9-13(20-2)14(12)21-3)15(18)17-6-4-11(16)5-7-17;/h8-9,11H,4-7,16H2,1-3H3;1H
• InChIKey: YIDGGKKLCNDIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trimethoxybenzoyl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(3,4,5-trimethoxybenzoyl)piperidin-4-amine hydrochloride
• Synonyms: 1-(3,4,5-Trimethoxybenzoyl)piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD09455692
• PubChem SID: 160997194
• PubChem CID: 17221652

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0084248
• LogD (pH = 7.4): -2.4394825
• Log P: 0.009402241
• Molar Refractivity: 79.7012 cm^3
• Polarizability: 30.747938 Å^3
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false