4-(1H-imidazol-1-yl)-1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 836530
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C20H23N3O3/c24-18(17-6-5-15-3-1-2-4-16(15)13-17)22-10-7-20(8-11-22,19(25)26)23-12-9-21-14-23/h1-4,9,12,14,17H,5-8,10-11,13H2,(H,25,26)
• InChIKey: LGKJILUOUCWHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7215412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0743461
• LogD (pH = 7.4): 0.35687056
• Log P: 1.1003078
• Molar Refractivity: 96.8926 cm^3
• Polarizability: 37.266045 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.77
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3