1-[3-(hydroxymethyl)quinolin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 744244
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nc3c(cc2CO)cccc3)CC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C19H20N4O3/c24-13-15-12-14-4-1-2-5-16(14)21-17(15)22-10-6-19(7-11-22,18(25)26)23-9-3-8-20-23/h1-5,8-9,12,24H,6-7,10-11,13H2,(H,25,26)
• InChIKey: IMRVGNYAVQTKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)quinolin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(hydroxymethyl)quinolin-2-yl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[3-(hydroxymethyl)quinolin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6543107
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.076663084
• LogD (pH = 7.4): -1.2474995
• Log P: 0.27325988
• Molar Refractivity: 108.0861 cm^3
• Polarizability: 37.764046 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.2
• LOG S: -1.2
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 4