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

• ChemBase ID: 438986
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C18H23N3O3/c1-2-24-16-6-4-3-5-15(16)13-20-10-7-18(8-11-20,17(22)23)21-12-9-19-14-21/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3,(H,22,23)
• InChIKey: CCUTVXXEGAATJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.067562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3104029
• LogD (pH = 7.4): -0.7170903
• Log P: -0.7476089
• Molar Refractivity: 91.3094 cm^3
• Polarizability: 35.29708 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -5.35
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6