1-[(4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid

• ChemBase ID: 249239
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: C(=O)(N1C(C(=O)O)CCCC1)Nc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)N1CCCCC1C(=O)O
• InChI: InChI=1S/C14H15N3O3/c15-9-10-4-6-11(7-5-10)16-14(20)17-8-2-1-3-12(17)13(18)19/h4-7,12H,1-3,8H2,(H,16,20)(H,18,19)
• InChIKey: RGFJMEONNYTRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid
• Synonyms: 1-[(4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid

Database IDs

• PubChem SID: 164305149
• PubChem CID: 16783186

CALCULATED PROPERTIES

• Acid pKa: 3.2497594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50925744
• LogD (pH = 7.4): -1.7151031
• Log P: 1.7211647
• Molar Refractivity: 73.0846 cm^3
• Polarizability: 27.216875 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.889

Product Information

• Purity: 95%