1-(4-aminophenyl)-N-methylpiperidine-4-carboxamide

• ChemBase ID: 116055
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: N1(c2ccc(N)cc2)CCC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C13H19N3O/c1-15-13(17)10-6-8-16(9-7-10)12-4-2-11(14)3-5-12/h2-5,10H,6-9,14H2,1H3,(H,15,17)
• InChIKey: DQJZKZZAGBCISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-N-methylpiperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-aminophenyl)-N-methylpiperidine-4-carboxamide
• Synonyms: 1-(4-aminophenyl)-N-methylpiperidine-4-carboxamide

Database IDs

• MDL Number: MFCD11918341
• PubChem SID: 162100820
• PubChem CID: 43578184

CALCULATED PROPERTIES

• Acid pKa: 16.13329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.94695836
• LogD (pH = 7.4): 0.52926254
• Log P: 0.7422078
• Molar Refractivity: 70.2878 cm^3
• Polarizability: 25.976284 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.753

Product Information

• Purity: 95+%