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

• ChemBase ID: 652405
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C18H20N2O5/c1-24-12-16(21)20-9-6-18(7-10-20,17(22)23)25-14-4-5-15-13(11-14)3-2-8-19-15/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: QRSUHVUHXPSYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyacetyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyacetyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-(methoxyacetyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5815816
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0504268
• LogD (pH = 7.4): -2.529607
• Log P: -0.3149809
• Molar Refractivity: 88.7426 cm^3
• Polarizability: 35.889633 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.49
• LOG S: -2.13
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 5