4-amino-2-(piperidin-1-yl)benzamide

• ChemBase ID: 274138
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c1(c(N2CCCCC2)cc(cc1)N)C(=O)N
• Canonical SMILES: Nc1ccc(c(c1)N1CCCCC1)C(=O)N
• InChI: InChI=1S/C12H17N3O/c13-9-4-5-10(12(14)16)11(8-9)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,13H2,(H2,14,16)
• InChIKey: YHVNKWZYHFSVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(piperidin-1-yl)benzamide
• IUPAC Traditional name: 4-amino-2-(piperidin-1-yl)benzamide
• Synonyms: 4-amino-2-(piperidin-1-yl)benzamide

Database IDs

• MDL Number: MFCD18785614
• PubChem SID: 164330048
• PubChem CID: 52908363

CALCULATED PROPERTIES

• Acid pKa: 15.625162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.93987924
• LogD (pH = 7.4): 0.95319766
• Log P: 0.95337015
• Molar Refractivity: 66.4074 cm^3
• Polarizability: 23.918896 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.645

Product Information

• Purity: 95%