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

• ChemBase ID: 511422
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(Cl)ccc2)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H25ClN4O2/c1-30-21-7-5-18(6-8-21)23(29)26-22-9-12-25-28(22)20-10-13-27(14-11-20)16-17-3-2-4-19(24)15-17/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H,26,29)
• InChIKey: ZPJUJLXNOBSZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4280202
• LogD (pH = 7.4): 3.1747277
• Log P: 3.7799344
• Molar Refractivity: 131.0799 cm^3
• Polarizability: 45.48545 Å^3
• Polar Surface Area: 59.39 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: 3.83
• LOG S: -5.53
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5