N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxybenzamide

• ChemBase ID: 739357
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(NC(=O)C)cc1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H29N5O3/c1-18(31)27-20-9-7-19(8-10-20)17-29-15-12-21(13-16-29)30-24(11-14-26-30)28-25(32)22-5-3-4-6-23(22)33-2/h3-11,14,21H,12-13,15-17H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: TYRFCESZEKAWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.4136
• Molar Refractivity: 141.1381 cm^3
• Polarizability: 48.504585 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.255696
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43440446
• LogD (pH = 7.4): 1.3221673

供应商提供(Chembridge)

• Log P: 2.06
• LOG S: -5.4
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2