N-(1-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

• ChemBase ID: 845952
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-20(31)23-9-5-8-22(18-23)19-29-16-13-24(14-17-29)30-25(12-15-27-30)28-26(32)11-10-21-6-3-2-4-7-21/h2-9,12,15,18,24H,10-11,13-14,16-17,19H2,1H3,(H,28,32)
• InChIKey: NCNAMVRZHYYHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.516798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2811283
• LogD (pH = 7.4): 2.936093
• Log P: 3.3159425
• Molar Refractivity: 138.8671 cm^3
• Polarizability: 48.550674 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -6.12
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8