1-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 555421
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c26-22(16-8-9-19-20(11-16)28-14-27-19)25-10-4-7-17(13-25)21-18(12-23-24-21)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,23,24)
• InChIKey: RFXFAXKRSNLWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0006082
• LogD (pH = 7.4): 3.0006735
• Log P: 3.0006745
• Molar Refractivity: 106.1616 cm^3
• Polarizability: 41.44993 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.04
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3