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

• ChemBase ID: 566424
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(CC=C(C)C)CC2)cc1
• Canonical SMILES: CC(=CCN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)9-12-25-13-10-19(11-14-25)22(27)23-20-5-7-21(8-6-20)26-18(4)15-17(3)24-26/h5-9,15,19H,10-14H2,1-4H3,(H,23,27)
• InChIKey: OENNTMRIWHABEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.222601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32489505
• LogD (pH = 7.4): 1.9620351
• Log P: 3.475578
• Molar Refractivity: 113.8684 cm^3
• Polarizability: 42.96144 Å^3
• Polar Surface Area: 50.16 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: 3.89
• LOG S: -5.76
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5