N-{1-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase ID: 500151
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(C)cccc2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccccc1C)CCOc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-19-7-5-6-10-22(19)25(31)28-16-12-20(13-17-28)29-23(11-15-26-29)27-24(30)14-18-32-21-8-3-2-4-9-21/h2-11,15,20H,12-14,16-18H2,1H3,(H,27,30)
• InChIKey: CJDZKIJJNIYOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1032453
• LogD (pH = 7.4): 3.1033185
• Log P: 3.10332
• Molar Refractivity: 135.1732 cm^3
• Polarizability: 46.803806 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -6.91
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7