1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 373965
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1(c(C2CN(Cc3cc4c(OCCO4)cc3)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H27N3O2/c1-17-4-2-5-19(12-17)21-14-25-26-24(21)20-6-3-9-27(16-20)15-18-7-8-22-23(13-18)29-11-10-28-22/h2,4-5,7-8,12-14,20H,3,6,9-11,15-16H2,1H3,(H,25,26)
• InChIKey: VOMPXUKUNDBHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8874694
• LogD (pH = 7.4): 2.5156045
• Log P: 4.047399
• Molar Refractivity: 116.0642 cm^3
• Polarizability: 45.548218 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.6
• LOG S: -5.57
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4