ethyl 1-[(4-cyanophenyl)carbamoyl]piperidine-4-carboxylate

• ChemBase ID: 256629
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: C(=O)(N1CCC(C(=O)OCC)CC1)Nc1ccc(C#N)cc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)Nc1ccc(cc1)C#N
• InChI: InChI=1S/C16H19N3O3/c1-2-22-15(20)13-7-9-19(10-8-13)16(21)18-14-5-3-12(11-17)4-6-14/h3-6,13H,2,7-10H2,1H3,(H,18,21)
• InChIKey: YSBMIIKGAILDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(4-cyanophenyl)carbamoyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(4-cyanophenyl)carbamoyl]piperidine-4-carboxylate
• Synonyms: ethyl 1-{[(4-cyanophenyl)amino]carbonyl}piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD11099417
• PubChem SID: 164312539
• PubChem CID: 4998324

CALCULATED PROPERTIES

• Acid pKa: 13.125609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7566717
• LogD (pH = 7.4): 1.7566708
• Log P: 1.7566717
• Molar Refractivity: 83.0123 cm^3
• Polarizability: 31.127338 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%