4-(4-chlorophenoxy)-1-(2-acetamidoacetyl)piperidine-4-carboxylic acid

• ChemBase ID: 835087
• Molecular Formular: C16H19ClN2O5
• Molecular Mass: 354.78546
• Monoisotopic Mass: 354.0982494
• SMILES: C1(C(=O)O)(CCN(C(=O)CNC(=O)C)CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)CNC(=O)C)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN2O5/c1-11(20)18-10-14(21)19-8-6-16(7-9-19,15(22)23)24-13-4-2-12(17)3-5-13/h2-5H,6-10H2,1H3,(H,18,20)(H,22,23)
• InChIKey: QMGSASNHTRTZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-1-(2-acetamidoacetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-chlorophenoxy)-1-(2-acetamidoacetyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(acetylamino)acetyl]-4-(4-chlorophenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4673905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7488368
• LogD (pH = 7.4): -3.1107059
• Log P: 0.2741669
• Molar Refractivity: 85.9762 cm^3
• Polarizability: 33.633724 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -2.2
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5