1-(2-acetamidoacetyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 712776
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(C(=O)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c1-13(23)21-12-17(24)22-9-6-19(7-10-22,18(25)26)27-15-4-5-16-14(11-15)3-2-8-20-16/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,21,23)(H,25,26)
• InChIKey: LINNXEVQZPXUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-acetamidoacetyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-acetamidoacetyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(acetylamino)acetyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4627824
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0773652
• LogD (pH = 7.4): -3.5002863
• Log P: -1.3142657
• Molar Refractivity: 95.0927 cm^3
• Polarizability: 38.25975 Å^3
• Polar Surface Area: 108.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.11
• LOG S: -3.12
• Polar Surface Area: 108.83 Å^2
• Rotatable Bonds: 5