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

• ChemBase ID: 685193
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccc(cc1)C)C(n1cncc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)C(=O)C(n1cncc1)C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-14-3-5-16(6-4-14)26-19(18(24)25)7-10-21(11-8-19)17(23)15(2)22-12-9-20-13-22/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: GLYUCIJEWVBJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6646914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.79753983
• LogD (pH = 7.4): 0.03805943
• Log P: 0.82455766
• Molar Refractivity: 95.2534 cm^3
• Polarizability: 36.779602 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: 1.9
• LOG S: -3.43
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5