2-(2H-1,3-benzodioxol-5-yl)-1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 778245
• Molecular Formular: C25H26FN3O3
• Molecular Mass: 435.4906432
• Monoisotopic Mass: 435.19581993
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cc4c(OCO4)cc3)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2)C1CCC1
• InChI: InChI=1S/C25H26FN3O3/c26-18-5-6-21-20(14-18)27-25(17-2-1-3-17)29(21)19-8-10-28(11-9-19)24(30)13-16-4-7-22-23(12-16)32-15-31-22/h4-7,12,14,17,19H,1-3,8-11,13,15H2
• InChIKey: IUMHMYLWKPNMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]-2-cyclobutyl-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.204596
• LogD (pH = 7.4): 3.6727843
• Log P: 3.6845853
• Molar Refractivity: 116.7336 cm^3
• Polarizability: 46.282505 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.01
• LOG S: -5.71
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4