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

• ChemBase ID: 840632
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CCc3sccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CCc1cccs1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H28N4O2S/c1-17-16-18(2)28(26-17)20-10-8-19(9-11-20)25-24(30)22-7-3-4-14-27(22)23(29)13-12-21-6-5-15-31-21/h5-6,8-11,15-16,22H,3-4,7,12-14H2,1-2H3,(H,25,30)
• InChIKey: NYWDLHBDANHAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.352375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9988968
• LogD (pH = 7.4): 4.0001945
• Log P: 4.0002112
• Molar Refractivity: 124.9782 cm^3
• Polarizability: 47.4219 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.63
• LOG S: -7.25
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6