3-amino-4-(piperidin-1-yl)benzamide hydrochloride

• ChemBase ID: 252091
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: c1(N2CCCCC2)c(cc(C(=O)N)cc1)N.Cl
• Canonical SMILES: Nc1cc(ccc1N1CCCCC1)C(=O)N.Cl
• InChI: InChI=1S/C12H17N3O.ClH/c13-10-8-9(12(14)16)4-5-11(10)15-6-2-1-3-7-15;/h4-5,8H,1-3,6-7,13H2,(H2,14,16);1H
• InChIKey: VKWCKZCQKOSFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(piperidin-1-yl)benzamide hydrochloride
• IUPAC Traditional name: 3-amino-4-(piperidin-1-yl)benzamide hydrochloride
• Synonyms: 3-amino-4-piperidin-1-ylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD09054653
• PubChem SID: 164308001
• PubChem CID: 43810453

CALCULATED PROPERTIES

• Acid pKa: 15.3913555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94506884
• LogD (pH = 7.4): 0.95326465
• Log P: 0.95337015
• Molar Refractivity: 66.4074 cm^3
• Polarizability: 23.91795 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.165

Product Information

• Purity: 95%
• Salt Data: HCl