1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 741006
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(n(ccn1)CC)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C22H25N3O3/c1-2-25-14-11-23-20(25)16-24-12-9-22(10-13-24,21(26)27)28-19-8-7-17-5-3-4-6-18(17)15-19/h3-8,11,14-15H,2,9-10,12-13,16H2,1H3,(H,26,27)
• InChIKey: QGDVFRUEGAYJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-ethylimidazol-2-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.18666
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.608431
• LogD (pH = 7.4): 0.16210791
• Log P: 0.58945346
• Molar Refractivity: 107.0866 cm^3
• Polarizability: 42.71521 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: 3.53
• LOG S: -7.05
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6