4-{[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide

• ChemBase ID: 669198
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)c1n[nH]c(c1)C)NCCc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-18-17-23(28-27-18)25(31)29-15-12-22(13-16-29)32-21-9-7-20(8-10-21)24(30)26-14-11-19-5-3-2-4-6-19/h2-10,17,22H,11-16H2,1H3,(H,26,30)(H,27,28)
• InChIKey: HVHRSDHFXIYJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 4-{[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• Synonyms: 4-({1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}oxy)-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9004886
• LogD (pH = 7.4): 2.9003632
• Log P: 2.9004958
• Molar Refractivity: 124.7218 cm^3
• Polarizability: 46.603157 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.904665

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -7.2
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7