2-(2-ethoxypyridin-3-yl)-2-(4-methoxypiperidin-1-yl)acetic acid

• ChemBase ID: 400062
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: c1(C(N2CCC(CC2)OC)C(=O)O)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(N1CCC(CC1)OC)C(=O)O
• InChI: InChI=1S/C15H22N2O4/c1-3-21-14-12(5-4-8-16-14)13(15(18)19)17-9-6-11(20-2)7-10-17/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3,(H,18,19)
• InChIKey: NUKYRPCAEGZLAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxypyridin-3-yl)-2-(4-methoxypiperidin-1-yl)acetic acid
• IUPAC Traditional name: (2-ethoxypyridin-3-yl)(4-methoxypiperidin-1-yl)acetic acid
• Synonyms: (2-ethoxypyridin-3-yl)(4-methoxypiperidin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4095012
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.584217
• LogD (pH = 7.4): -1.6182122
• Log P: -1.5839715
• Molar Refractivity: 78.2745 cm^3
• Polarizability: 30.55365 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.43
• LOG S: -4.64
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6