4-(2-methoxyphenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 863564
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(c(nc[nH]1)C)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1[nH]cnc1C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-13-14(20-12-19-13)11-21-9-7-18(8-10-21,17(22)23)25-16-6-4-3-5-15(16)24-2/h3-6,12H,7-11H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: WLFFBIFWOSSTOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyphenoxy)-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(2-methoxyphenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1246035
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6442754
• LogD (pH = 7.4): -1.4526058
• Log P: -1.38476
• Molar Refractivity: 92.5963 cm^3
• Polarizability: 35.92316 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.31
• LOG S: -4.91
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 6