1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-3-phenylpropan-1-one

• ChemBase ID: 484128
• Molecular Formular: C28H26FN3O3
• Molecular Mass: 471.5227432
• Monoisotopic Mass: 471.19581993
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCc3ccccc3)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)CCc1ccccc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H26FN3O3/c29-21-8-9-24-23(17-21)30-28(20-7-10-25-26(16-20)35-18-34-25)32(24)22-12-14-31(15-13-22)27(33)11-6-19-4-2-1-3-5-19/h1-5,7-10,16-17,22H,6,11-15,18H2
• InChIKey: ZOKWVQLSBNPYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-3-phenylpropan-1-one
• IUPAC Traditional name: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzodiazol-1-yl]piperidin-1-yl}-3-phenylpropan-1-one
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-fluoro-1-[1-(3-phenylpropanoyl)-4-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6958175
• LogD (pH = 7.4): 4.804893
• Log P: 4.8064947
• Molar Refractivity: 139.9953 cm^3
• Polarizability: 51.825466 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.22
• LOG S: -5.6
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5