4-(2-methylphenoxy)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 607084
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)CCn2nccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1C)C(=O)O)CCn1cccn1
• InChI: InChI=1S/C19H23N3O4/c1-15-5-2-3-6-16(15)26-19(18(24)25)8-13-21(14-9-19)17(23)7-12-22-11-4-10-20-22/h2-6,10-11H,7-9,12-14H2,1H3,(H,24,25)
• InChIKey: SPIQFFDAKOMYLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.695476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18465582
• LogD (pH = 7.4): -1.682969
• Log P: 1.505203
• Molar Refractivity: 106.5108 cm^3
• Polarizability: 36.776165 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -3.6
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6