N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase ID: 673498
• Molecular Formular: C23H26N4O2S
• Molecular Mass: 422.54314
• Monoisotopic Mass: 422.17764709
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)Cc3cscc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cc1cscc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H26N4O2S/c1-16-13-17(2)27(25-16)21-5-3-20(4-6-21)24-23(29)19-7-10-26(11-8-19)22(28)14-18-9-12-30-15-18/h3-6,9,12-13,15,19H,7-8,10-11,14H2,1-2H3,(H,24,29)
• InChIKey: IZQROYJJRIQGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-thienylacetyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.222573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9546936
• LogD (pH = 7.4): 2.9559915
• Log P: 2.9560082
• Molar Refractivity: 120.8491 cm^3
• Polarizability: 45.579292 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.63
• LOG S: -6.57
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5