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

• ChemBase ID: 613434
• Molecular Formular: C24H27N5O3
• Molecular Mass: 433.50288
• Monoisotopic Mass: 433.21138975
• SMILES: c1(c(n(nc1C)c1ccccc1)C)NC(=O)N1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCO2)Nc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C24H27N5O3/c1-16-23(17(2)29(27-16)20-8-4-3-5-9-20)26-24(30)28-12-6-7-19(14-28)25-18-10-11-21-22(13-18)32-15-31-21/h3-5,8-11,13,19,25H,6-7,12,14-15H2,1-2H3,(H,26,30)
• InChIKey: PPXAUUSFOCIEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2H-1,3-benzodioxol-5-yl)amino]-N-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylamino)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperidine-1-carboxamide
• Synonyms: 3-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.266615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9708443
• LogD (pH = 7.4): 3.102782
• Log P: 3.1048098
• Molar Refractivity: 124.7549 cm^3
• Polarizability: 46.78406 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.69
• LOG S: -6.08
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 4