1-(1H-imidazol-4-ylmethyl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 507065
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1c[nH]cn1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H21N3O3/c24-19(25)20(7-9-23(10-8-20)13-17-12-21-14-22-17)26-18-6-5-15-3-1-2-4-16(15)11-18/h1-6,11-12,14H,7-10,13H2,(H,21,22)(H,24,25)
• InChIKey: PJVKPUGUYPBTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-4-(2-naphthyloxy)-4-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2622776
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.012383323
• LogD (pH = 7.4): -0.28977945
• Log P: 0.0077034077
• Molar Refractivity: 97.5921 cm^3
• Polarizability: 39.109756 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.26
• LOG S: -5.76
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5