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

• ChemBase ID: 588441
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C19H23N3O5/c1-26-15-6-5-12(8-16(15)27-2)18(23)13-4-3-7-22(10-13)11-14-9-20-21-17(14)19(24)25/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: ISCSIRDASCZQEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 2.8043451
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.79632133
• LogD (pH = 7.4): -0.96459806
• Log P: -0.7959097
• Molar Refractivity: 100.1437 cm^3
• Polarizability: 37.89954 Å^3
• Polar Surface Area: 104.75 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: 1.46
• LOG S: -3.17
• Polar Surface Area: 104.75 Å^2