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

• ChemBase ID: 605375
• Molecular Formular: C25H30N4O2S
• Molecular Mass: 450.5963
• Monoisotopic Mass: 450.20894722
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)CCCc3sccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCCc1cccs1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C25H30N4O2S/c1-18-17-19(2)29(27-18)22-10-8-21(9-11-22)26-25(31)20-12-14-28(15-13-20)24(30)7-3-5-23-6-4-16-32-23/h4,6,8-11,16-17,20H,3,5,7,12-15H2,1-2H3,(H,26,31)
• InChIKey: NGEGOQSYLHISRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.222573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9762702
• LogD (pH = 7.4): 3.9775684
• Log P: 3.9775848
• Molar Refractivity: 129.9892 cm^3
• Polarizability: 49.262836 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -7.36
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7