1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 542635
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C22H27N5O2/c1-25-10-8-23-22(25)18-5-3-4-9-27(18)15-17-14-26(2)24-21(17)16-6-7-19-20(13-16)29-12-11-28-19/h6-8,10,13-14,18H,3-5,9,11-12,15H2,1-2H3
• InChIKey: DJADVHLJRZTLTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-2-(1-methylimidazol-2-yl)piperidine
• Synonyms: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1920997
• LogD (pH = 7.4): 2.621579
• Log P: 2.853879
• Molar Refractivity: 122.9041 cm^3
• Polarizability: 44.16308 Å^3
• Polar Surface Area: 57.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.64
• LOG S: -3.5
• Polar Surface Area: 57.34 Å^2
• Rotatable Bonds: 4