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

• ChemBase ID: 645161
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H19N3O4/c21-16(22)12-4-1-3-11(7-12)13-5-2-6-20(9-13)10-14-8-18-19-15(14)17(23)24/h1,3-4,7-8,13H,2,5-6,9-10H2,(H,18,19)(H,21,22)(H,23,24)
• InChIKey: LFPNPGPMISDMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7540312
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1475456
• LogD (pH = 7.4): -3.7258146
• Log P: -0.6570553
• Molar Refractivity: 89.1371 cm^3
• Polarizability: 33.210274 Å^3
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.5
• LOG S: -2.88
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 5