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

• ChemBase ID: 564309
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-29-14-12-21-7-5-6-13-27(21)16-20-17-28(22-8-3-2-4-9-22)26-25(20)19-10-11-23-24(15-19)31-18-30-23/h2-4,8-11,15,17,21H,5-7,12-14,16,18H2,1H3
• InChIKey: NBTQMNPEWQRJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2374921
• LogD (pH = 7.4): 2.6316555
• Log P: 4.579888
• Molar Refractivity: 121.2146 cm^3
• Polarizability: 48.909542 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.82
• LOG S: -3.52
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6