4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 850853
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: C1(Oc2c(nc(cc2)C)C)(C(=O)O)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)OC1(CCN(CC1)Cc1ncc[nH]1)C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-12-3-4-14(13(2)20-12)24-17(16(22)23)5-9-21(10-6-17)11-15-18-7-8-19-15/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,18,19)(H,22,23)
• InChIKey: ALRBFMLSDHISSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9599047
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2144837
• LogD (pH = 7.4): -2.206618
• Log P: -1.9371066
• Molar Refractivity: 88.0172 cm^3
• Polarizability: 34.273544 Å^3
• Polar Surface Area: 91.34 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: 1.39
• LOG S: -4.87
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5