4-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 771476
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(c(CN2CCC(Oc3cc(ccc3)C)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-12-3-2-4-15(9-12)23-14-5-7-20(8-6-14)11-13-10-18-19-16(13)17(21)22/h2-4,9-10,14H,5-8,11H2,1H3,(H,18,19)(H,21,22)
• InChIKey: UHBAXZQGNUBGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7901404
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30103505
• LogD (pH = 7.4): -0.40000898
• Log P: -0.30152443
• Molar Refractivity: 88.1977 cm^3
• Polarizability: 33.366673 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -3.19
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5