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

• ChemBase ID: 693159
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)C=C(C)C)CCCC2)cc1
• Canonical SMILES: CC(=CC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)13-21(27)25-12-6-5-7-20(25)22(28)23-18-8-10-19(11-9-18)26-17(4)14-16(3)24-26/h8-11,13-14,20H,5-7,12H2,1-4H3,(H,23,28)
• InChIKey: SZAONYJRDUJZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methylbut-2-enoyl)piperidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methylbut-2-enoyl)piperidine-2-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methyl-2-butenoyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.267069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1933956
• LogD (pH = 7.4): 3.194694
• Log P: 3.1947107
• Molar Refractivity: 113.2146 cm^3
• Polarizability: 42.61967 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -6.2
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4