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

• ChemBase ID: 697061
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C22H25N3O3/c1-2-25-16-17(14-23-25)15-24-11-9-22(10-12-24,21(26)27)28-20-8-7-18-5-3-4-6-19(18)13-20/h3-8,13-14,16H,2,9-12,15H2,1H3,(H,26,27)
• InChIKey: WTEFXIRXKBWMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2034497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3201677
• LogD (pH = 7.4): 0.22721423
• Log P: 0.3183721
• Molar Refractivity: 118.8115 cm^3
• Polarizability: 42.70761 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: 3.12
• LOG S: -6.7
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6