4-methoxy-N-{1-[1-(3-phenylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 397589
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2ccccc2)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-32-22-10-8-20(9-11-22)25(31)27-23-13-16-26-29(23)21-14-17-28(18-15-21)24(30)12-7-19-5-3-2-4-6-19/h2-6,8-11,13,16,21H,7,12,14-15,17-18H2,1H3,(H,27,31)
• InChIKey: WADFQFBSWUYLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 47.06937 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.8144455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9571488
• LogD (pH = 7.4): 2.9572184
• Log P: 2.9572194
• Molar Refractivity: 135.2566 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -5.96