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

• ChemBase ID: 498054
• Molecular Formular: C28H26FN3O4
• Molecular Mass: 487.5221432
• Monoisotopic Mass: 487.19073455
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cc4c(OCO4)cc3)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)c1ccc3c(c1)OCO3)ccc(c2)F
• InChI: InChI=1S/C28H26FN3O4/c1-34-24-5-3-2-4-18(24)15-27-30-22-16-20(29)7-8-23(22)32(27)21-10-12-31(13-11-21)28(33)19-6-9-25-26(14-19)36-17-35-25/h2-9,14,16,21H,10-13,15,17H2,1H3
• InChIKey: MHPABAMENUOPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazole
• Synonyms: 1-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-5-fluoro-2-(2-methoxybenzyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7929184
• LogD (pH = 7.4): 4.1492443
• Log P: 4.1567235
• Molar Refractivity: 131.8671 cm^3
• Polarizability: 51.540703 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.0
• LOG S: -5.92
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4