4-[(2-methylpyridin-3-yl)oxy]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 561640
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C17H23N3O5/c1-13-14(3-2-6-18-13)25-17(15(21)22)4-7-19(8-5-17)16(23)20-9-11-24-12-10-20/h2-3,6H,4-5,7-12H2,1H3,(H,21,22)
• InChIKey: CZKRMXJAZCUCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpyridin-3-yl)oxy]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(2-methylpyridin-3-yl)oxy]-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-[(2-methylpyridin-3-yl)oxy]-1-(morpholin-4-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4996283
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1877334
• LogD (pH = 7.4): -3.516549
• Log P: -2.0439563
• Molar Refractivity: 88.3471 cm^3
• Polarizability: 34.334126 Å^3
• Polar Surface Area: 92.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.7
• LOG S: -2.35
• Polar Surface Area: 92.2 Å^2
• Rotatable Bonds: 3