1-(2-chloro-5-acetamidobenzoyl)piperidine-2-carboxylic acid

• ChemBase ID: 822918
• Molecular Formular: C15H17ClN2O4
• Molecular Mass: 324.75948
• Monoisotopic Mass: 324.08768471
• SMILES: C(=O)(N1C(C(=O)O)CCCC1)c1c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N1CCCCC1C(=O)O)Cl
• InChI: InChI=1S/C15H17ClN2O4/c1-9(19)17-10-5-6-12(16)11(8-10)14(20)18-7-3-2-4-13(18)15(21)22/h5-6,8,13H,2-4,7H2,1H3,(H,17,19)(H,21,22)
• InChIKey: XPBDUBSXEGHTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-acetamidobenzoyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-chloro-5-acetamidobenzoyl)piperidine-2-carboxylic acid
• Synonyms: 1-[5-(acetylamino)-2-chlorobenzoyl]piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.338759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49271885
• LogD (pH = 7.4): -1.764301
• Log P: 1.653299
• Molar Refractivity: 82.5695 cm^3
• Polarizability: 30.883467 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.31
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3