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

• ChemBase ID: 734710
• Molecular Formular: C25H28FN3O3
• Molecular Mass: 437.5065232
• Monoisotopic Mass: 437.21146999
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3OCCC3)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)C1CCCO1)ccc(c2)F
• InChI: InChI=1S/C25H28FN3O3/c1-31-22-6-3-2-5-17(22)15-24-27-20-16-18(26)8-9-21(20)29(24)19-10-12-28(13-11-19)25(30)23-7-4-14-32-23/h2-3,5-6,8-9,16,19,23H,4,7,10-15H2,1H3
• InChIKey: VHXUOJGEENTZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.952251
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7591429
• LogD (pH = 7.4): 3.1154685
• Log P: 3.122948
• Molar Refractivity: 119.1694 cm^3
• Polarizability: 47.026974 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: 3.3
• LOG S: -4.31
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4