2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 682969
• Molecular Formular: C24H21FN4O3S
• Molecular Mass: 464.5119432
• Monoisotopic Mass: 464.13183977
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3nc(sc3)C)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)c1csc(n1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H21FN4O3S/c1-14-26-19(12-33-14)24(30)28-8-6-17(7-9-28)29-20-4-3-16(25)11-18(20)27-23(29)15-2-5-21-22(10-15)32-13-31-21/h2-5,10-12,17H,6-9,13H2,1H3
• InChIKey: SOZAICLTUUOBEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-fluoro-1-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4387882
• LogD (pH = 7.4): 3.5478666
• Log P: 3.5494685
• Molar Refractivity: 130.62 cm^3
• Polarizability: 47.503128 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.16
• LOG S: -5.39
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3