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

• ChemBase ID: 525483
• Molecular Formular: C25H27N5O2
• Molecular Mass: 429.51418
• Monoisotopic Mass: 429.21647513
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N5O2/c1-29-15-19(24(28-29)18-6-7-22-23(14-18)32-13-12-31-22)16-30-10-8-17(9-11-30)25-26-20-4-2-3-5-21(20)27-25/h2-7,14-15,17H,8-13,16H2,1H3,(H,26,27)
• InChIKey: DMKJRVKQORNFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.385264
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.041589893
• LogD (pH = 7.4): 1.9575495
• Log P: 3.567736
• Molar Refractivity: 134.3731 cm^3
• Polarizability: 49.86049 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.63
• LOG S: -5.83
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 4