1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}pent-4-en-1-one

• ChemBase ID: 851592
• Molecular Formular: C25H24F3N3O3
• Molecular Mass: 471.4715696
• Monoisotopic Mass: 471.1769763
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCC=C)CC1)ccc(C(F)(F)F)c2)c1cc2c(OCO2)cc1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24F3N3O3/c1-2-3-4-23(32)30-11-9-18(10-12-30)31-20-7-6-17(25(26,27)28)14-19(20)29-24(31)16-5-8-21-22(13-16)34-15-33-21/h2,5-8,13-14,18H,1,3-4,9-12,15H2
• InChIKey: NMTGHKPZASRYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}pent-4-en-1-one
• IUPAC Traditional name: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}pent-4-en-1-one
• Synonyms: 2-(1,3-benzodioxol-5-yl)-1-[1-(4-pentenoyl)-4-piperidinyl]-5-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.477986
• LogD (pH = 7.4): 4.54745
• Log P: 4.548418
• Molar Refractivity: 130.3027 cm^3
• Polarizability: 46.98088 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.0
• LOG S: -5.63
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5