1-(oxolane-3-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 666395
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(nccc3)cc2)CC1)C1COCC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O)C1COCC1
• InChI: InChI=1S/C20H22N2O5/c23-18(15-5-11-26-13-15)22-9-6-20(7-10-22,19(24)25)27-16-3-4-17-14(12-16)2-1-8-21-17/h1-4,8,12,15H,5-7,9-11,13H2,(H,24,25)
• InChIKey: RSVFMMQBYRFUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-3-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(oxolane-3-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• Synonyms: 4-(quinolin-6-yloxy)-1-(tetrahydrofuran-3-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.600011
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.72830284
• LogD (pH = 7.4): -2.216162
• Log P: 0.0020427643
• Molar Refractivity: 96.2849 cm^3
• Polarizability: 38.84161 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.6
• LOG S: -2.42
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 4