methyl 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine-2-carboxylate

• ChemBase ID: 425451
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C24H25N3O4/c1-29-24(28)20-9-5-6-12-26(20)14-18-15-27(19-7-3-2-4-8-19)25-23(18)17-10-11-21-22(13-17)31-16-30-21/h2-4,7-8,10-11,13,15,20H,5-6,9,12,14,16H2,1H3
• InChIKey: MSLVCMAGSCJNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}piperidine-2-carboxylate
• Synonyms: methyl 1-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1469746
• LogD (pH = 7.4): 4.268903
• Log P: 4.34297
• Molar Refractivity: 116.2345 cm^3
• Polarizability: 47.112988 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.57
• LOG S: -3.81
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5