2-{5-[1-(4-methoxy-3-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase ID: 766243
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: C(=O)(N1CCC(c2[nH]nc(c2)CC(=O)O)CC1)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-12-9-14(3-4-17(12)26-2)19(25)22-7-5-13(6-8-22)16-10-15(20-21-16)11-18(23)24/h3-4,9-10,13H,5-8,11H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: VYMDKWBHJAMMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(4-methoxy-3-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC Traditional name: {5-[1-(4-methoxy-3-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• Synonyms: {5-[1-(4-methoxy-3-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0596256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6118527
• LogD (pH = 7.4): -1.0582091
• Log P: 2.0680075
• Molar Refractivity: 97.7973 cm^3
• Polarizability: 36.559998 Å^3
• Polar Surface Area: 95.52 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: 1.35
• LOG S: -2.96
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 5