1-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 594742
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C18H21N3O5/c1-12-14(16(23)20-19-12)11-15(22)21-9-7-18(8-10-21,17(24)25)26-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,24,25)(H2,19,20,23)
• InChIKey: ICUFAXWUJABHJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4804237
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0981648
• LogD (pH = 7.4): -3.5743911
• Log P: -0.08612818
• Molar Refractivity: 103.8084 cm^3
• Polarizability: 35.55896 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.93
• LOG S: -3.47
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 5