N-[1-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxybenzamide

• ChemBase ID: 528430
• Molecular Formular: C22H28N6O2S
• Molecular Mass: 440.56172
• Monoisotopic Mass: 440.19944517
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)N(C)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H28N6O2S/c1-26(2)22-23-14-17(31-22)15-27-12-9-16(10-13-27)28-20(8-11-24-28)25-21(29)18-6-4-5-7-19(18)30-3/h4-8,11,14,16H,9-10,12-13,15H2,1-3H3,(H,25,29)
• InChIKey: OEHRJJPCSTWGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxybenzamide
• IUPAC Traditional name: N-[2-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-2-methoxybenzamide
• Synonyms: N-[1-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.29169
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3210324
• LogD (pH = 7.4): 2.0816336
• Log P: 2.7594156
• Molar Refractivity: 135.1695 cm^3
• Polarizability: 46.237843 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -5.27
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5