4-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 698139
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)CCc2n(ncc2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCc1ccnn1C
• InChI: InChI=1S/C19H23N3O3/c1-21-17(10-11-20-21)8-9-18(23)22-12-2-3-16(13-22)14-4-6-15(7-5-14)19(24)25/h4-7,10-11,16H,2-3,8-9,12-13H2,1H3,(H,24,25)
• InChIKey: QOWSDEBJHRRXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[3-(2-methylpyrazol-3-yl)propanoyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.07048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44951022
• LogD (pH = 7.4): -1.2245795
• Log P: 1.8946519
• Molar Refractivity: 106.4819 cm^3
• Polarizability: 36.038548 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.52
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5