4-amino-1-benzylpiperidine-4-carboxamide

• ChemBase ID: 799337
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C1(CCN(CC1)Cc1ccccc1)(C(=O)N)N
• Canonical SMILES: NC(=O)C1(N)CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H19N3O/c14-12(17)13(15)6-8-16(9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10,15H2,(H2,14,17)
• InChIKey: YITYNCSQCPGDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-benzylpiperidine-4-carboxamide
• IUPAC Traditional name: 4-amino-1-benzylpiperidine-4-carboxamide
• Synonyms: 4-Amino-1-benzyl-piperidine-4-carboxylic acid amide

Database IDs

• CAS Number: 17092-49-0; 170921-49-0

CALCULATED PROPERTIES

• Acid pKa: 16.22047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.296646
• LogD (pH = 7.4): -1.8610731
• Log P: 0.025008222
• Molar Refractivity: 67.9291 cm^3
• Polarizability: 26.752369 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%