2-methoxy-N-{1-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase ID: 493527
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(OC)ccc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C25H28N4O4/c1-32-21-10-6-9-19(17-21)25(31)28-15-12-20(13-16-28)29-22(11-14-26-29)27-24(30)23(33-2)18-7-4-3-5-8-18/h3-11,14,17,20,23H,12-13,15-16H2,1-2H3,(H,27,30)
• InChIKey: POCNLDJHLSBTQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{1-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC Traditional name: 2-methoxy-N-{2-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• Synonyms: 2-methoxy-N-{1-[1-(3-methoxybenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.440549
• LogD (pH = 7.4): 2.440616
• Log P: 2.4406188
• Molar Refractivity: 136.745 cm^3
• Polarizability: 47.575294 Å^3
• Polar Surface Area: 85.69 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: 1.73
• LOG S: -5.76
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5