4-(2-methoxyphenoxy)-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 726766
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)C(=O)c1[nH]cc(n1)C)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-12-11-19-15(20-12)16(22)21-9-7-18(8-10-21,17(23)24)26-14-6-4-3-5-13(14)25-2/h3-6,11H,7-10H2,1-2H3,(H,19,20)(H,23,24)
• InChIKey: AMARAQXXLUNAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyphenoxy)-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-methoxyphenoxy)-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-4-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5207326
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3250219
• LogD (pH = 7.4): -2.5644403
• Log P: 0.33236283
• Molar Refractivity: 92.5251 cm^3
• Polarizability: 35.467915 Å^3
• Polar Surface Area: 104.75 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: 1.02
• LOG S: -2.69
• Polar Surface Area: 104.75 Å^2
• Rotatable Bonds: 5