1-cyclopropyl-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 862656
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: N1(CC(C(=O)O)CCC1=O)C1CC1
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C9H13NO3/c11-8-4-1-6(9(12)13)5-10(8)7-2-3-7/h6-7H,1-5H2,(H,12,13)
• InChIKey: IQUJUFPCYCACCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3132358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2793142
• LogD (pH = 7.4): -3.020466
• Log P: -0.06714806
• Molar Refractivity: 45.0527 cm^3
• Polarizability: 17.65538 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.31
• LOG S: -0.27
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2