4-(1H-pyrazol-1-yl)-1-(quinolin-4-yl)piperidine-4-carboxylic acid

• ChemBase ID: 782899
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2c3c(ncc2)cccc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ccnc2c1cccc2)n1cccn1
• InChI: InChI=1S/C18H18N4O2/c23-17(24)18(22-11-3-9-20-22)7-12-21(13-8-18)16-6-10-19-15-5-2-1-4-14(15)16/h1-6,9-11H,7-8,12-13H2,(H,23,24)
• InChIKey: OKWIBTNQSZZLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-1-(quinolin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(pyrazol-1-yl)-1-(quinolin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-pyrazol-1-yl)-1-quinolin-4-ylpiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.803805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61688507
• LogD (pH = 7.4): 0.5251723
• Log P: 0.61046094
• Molar Refractivity: 100.9567 cm^3
• Polarizability: 35.30395 Å^3
• Polar Surface Area: 71.25 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: 2.07
• LOG S: -2.92
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3