1-cyclopentyl-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 307452
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: N1(CC(C(=O)O)CCC1=O)C1CCCC1
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C11H17NO3/c13-10-6-5-8(11(14)15)7-12(10)9-3-1-2-4-9/h8-9H,1-7H2,(H,14,15)
• InChIKey: MITBXWOAYZPGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-cyclopentyl-6-oxopiperidine-3-carboxylic acid
• Synonyms: 1-cyclopentyl-6-oxo-3-piperidinecarboxylic acid; 1-cyclopentyl-6-oxopiperidine-3-carboxylic acid

Database IDs

• CAS Number: 915922-35-9
• MDL Number: MFCD08691596

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4773417
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23870228
• LogD (pH = 7.4): -2.0052252
• Log P: 0.8219893
• Molar Refractivity: 54.2547 cm^3
• Polarizability: 21.306252 Å^3
• Polar Surface Area: 57.61 Å^2

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.82
• LOG S: -1.44
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2