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

• ChemBase ID: 556195
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-28-16-18-6-5-11-26(13-18)14-20-15-27(21-7-3-2-4-8-21)25-24(20)19-9-10-22-23(12-19)30-17-29-22/h2-4,7-10,12,15,18H,5-6,11,13-14,16-17H2,1H3
• InChIKey: STTGWNAQDZKDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.865727
• LogD (pH = 7.4): 2.4020684
• Log P: 4.120114
• Molar Refractivity: 116.6882 cm^3
• Polarizability: 47.063953 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.72
• LOG S: -4.19
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 5