N-(1-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-chlorobenzamide

• ChemBase ID: 627947
• Molecular Formular: C24H25ClN4O2
• Molecular Mass: 436.9339
• Monoisotopic Mass: 436.16660374
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H25ClN4O2/c1-17(30)19-6-4-5-18(15-19)16-28-13-10-20(11-14-28)29-23(9-12-26-29)27-24(31)21-7-2-3-8-22(21)25/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H,27,31)
• InChIKey: PFFSRBZZDWWKOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4614904
• LogD (pH = 7.4): 3.1160417
• Log P: 3.495253
• Molar Refractivity: 135.0195 cm^3
• Polarizability: 46.7221 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -5.63
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6