3-(2H-1,3-benzodioxole-5-carbonyl)-1-(1-benzyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 364949
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(OCO4)cc3)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23N3O4/c28-23(18-8-9-21-22(11-18)31-16-30-21)19-7-4-10-26(14-19)24(29)20-12-25-27(15-20)13-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,15,19H,4,7,10,13-14,16H2
• InChIKey: IOYJGOOAJWJDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.392632
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0300505
• LogD (pH = 7.4): 3.030062
• Log P: 3.030062
• Molar Refractivity: 126.2577 cm^3
• Polarizability: 43.77356 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.16
• LOG S: -4.25
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5