1-[2-(phenylformamido)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 122077
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: N1(C(=O)CNC(=O)c2ccccc2)CCC(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C15H18N2O4/c18-13(17-8-6-12(7-9-17)15(20)21)10-16-14(19)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,19)(H,20,21)
• InChIKey: ZUUISFSUTQXIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(phenylformamido)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(phenylformamido)acetyl]piperidine-4-carboxylic acid
• Synonyms: 1-(2-benzamidoacetyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 162216430
• PubChem CID: 8022650

CALCULATED PROPERTIES

• Acid pKa: 4.043704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2285055
• LogD (pH = 7.4): -2.8944032
• Log P: 0.23906565
• Molar Refractivity: 76.1152 cm^3
• Polarizability: 28.948988 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true