4-(1H-imidazol-1-yl)-1-[2-(2-methylphenoxy)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 829084
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)COc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cncc1)COc1ccccc1C
• InChI: InChI=1S/C18H21N3O4/c1-14-4-2-3-5-15(14)25-12-16(22)20-9-6-18(7-10-20,17(23)24)21-11-8-19-13-21/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H,23,24)
• InChIKey: PESJINLLLPKMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.381526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2287373
• LogD (pH = 7.4): -0.48621798
• Log P: 0.24966033
• Molar Refractivity: 90.7595 cm^3
• Polarizability: 34.947792 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -2.82
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5