3-{1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 332489
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: n1(CC(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)nccc1C
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cn1nccc1C
• InChI: InChI=1S/C18H21N3O3/c1-13-7-8-19-21(13)12-17(22)20-9-3-6-16(11-20)14-4-2-5-15(10-14)18(23)24/h2,4-5,7-8,10,16H,3,6,9,11-12H2,1H3,(H,23,24)
• InChIKey: QENPNGSIJFRLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.050157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2552762
• LogD (pH = 7.4): -1.4093181
• Log P: 1.5962842
• Molar Refractivity: 101.7761 cm^3
• Polarizability: 34.204365 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.73
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4