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

• ChemBase ID: 671574
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(CC(CO)(C)C)CC2)cc1
• Canonical SMILES: OCC(CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-16-13-17(2)26(24-16)20-7-5-19(6-8-20)23-21(28)18-9-11-25(12-10-18)14-22(3,4)15-27/h5-8,13,18,27H,9-12,14-15H2,1-4H3,(H,23,28)
• InChIKey: BYJKWLFXEQCPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.849246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8391617
• LogD (pH = 7.4): 0.64441174
• Log P: 2.455865
• Molar Refractivity: 114.6672 cm^3
• Polarizability: 43.80142 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.49
• LOG S: -4.61
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6