3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 493486
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H27N3O3/c1-16-5-6-17(2)21(10-16)24-20(12-26-27-24)14-28-9-3-4-19(13-28)25(29)18-7-8-22-23(11-18)31-15-30-22/h5-8,10-12,19H,3-4,9,13-15H2,1-2H3,(H,26,27)
• InChIKey: HQYGYAXYQBEYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• Synonyms: 1,3-benzodioxol-5-yl(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2989585
• LogD (pH = 7.4): 4.072193
• Log P: 4.885236
• Molar Refractivity: 120.9466 cm^3
• Polarizability: 47.41628 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.53
• LOG S: -3.77
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5