2-(2H-1,3-benzodioxol-5-yl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 777888
• Molecular Formular: C24H20F3N5O3
• Molecular Mass: 483.4425096
• Monoisotopic Mass: 483.15182419
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3c[nH]nc3)CC1)ccc(C(F)(F)F)c2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H20F3N5O3/c25-24(26,27)16-2-3-19-18(10-16)30-22(14-1-4-20-21(9-14)35-13-34-20)32(19)17-5-7-31(8-6-17)23(33)15-11-28-29-12-15/h1-4,9-12,17H,5-8,13H2,(H,28,29)
• InChIKey: BNPRPIBXJHLOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,3-benzodiazole
• Synonyms: 2-(1,3-benzodioxol-5-yl)-1-[1-(1H-pyrazol-4-ylcarbonyl)-4-piperidinyl]-5-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.973102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3506258
• LogD (pH = 7.4): 3.4189725
• Log P: 3.421091
• Molar Refractivity: 130.7876 cm^3
• Polarizability: 46.12836 Å^3
• Polar Surface Area: 85.27 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: 3.45
• LOG S: -5.8
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 3