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

• ChemBase ID: 337316
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)OC)NC(=O)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C24H28N4O2/c1-18-5-3-4-6-22(18)24(29)26-23-11-14-25-28(23)20-12-15-27(16-13-20)17-19-7-9-21(30-2)10-8-19/h3-11,14,20H,12-13,15-17H2,1-2H3,(H,26,29)
• InChIKey: UVJLWLIENYOCLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.271534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9266941
• LogD (pH = 7.4): 2.6949527
• Log P: 3.689311
• Molar Refractivity: 131.3163 cm^3
• Polarizability: 45.389385 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -5.17