6-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 623442
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c(C2CN(c3ncc(C(=O)O)cc3)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-21(27)16-8-9-19(22-12-16)25-10-4-7-17(14-25)20-18(13-23-24-20)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12-13,17H,4,7,10-11,14H2,(H,23,24)(H,26,27)
• InChIKey: JACZISQUINMNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.798016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9503181
• LogD (pH = 7.4): 0.99147695
• Log P: 1.9974972
• Molar Refractivity: 105.9653 cm^3
• Polarizability: 39.054188 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.36
• LOG S: -4.71
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5