4-[5-(2-methylbenzamido)-1H-pyrazol-1-yl]-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 842400
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: c1(n(ncc1)C1CCN(C(=O)Nc2ccccc2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)Nc1ccccc1
• InChI: InChI=1S/C23H25N5O2/c1-17-7-5-6-10-20(17)22(29)26-21-11-14-24-28(21)19-12-15-27(16-13-19)23(30)25-18-8-3-2-4-9-18/h2-11,14,19H,12-13,15-16H2,1H3,(H,25,30)(H,26,29)
• InChIKey: QYPJTFPZIADVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-methylbenzamido)-1H-pyrazol-1-yl]-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[5-(2-methylbenzamido)pyrazol-1-yl]-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-{5-[(2-methylbenzoyl)amino]-1H-pyrazol-1-yl}-N-phenyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.366366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2570322
• LogD (pH = 7.4): 3.2571013
• Log P: 3.2571025
• Molar Refractivity: 129.6435 cm^3
• Polarizability: 43.75882 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -6.65
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4