5-fluoro-2-[(2-methoxyphenyl)methyl]-1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase ID: 595626
• Molecular Formular: C25H28FN5O
• Molecular Mass: 433.5211232
• Monoisotopic Mass: 433.22778876
• SMILES: c1(nc2c(n1C1CCN(Cc3cn(nc3)C)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)Cc1cnn(c1)C)ccc(c2)F
• InChI: InChI=1S/C25H28FN5O/c1-29-16-18(15-27-29)17-30-11-9-21(10-12-30)31-23-8-7-20(26)14-22(23)28-25(31)13-19-5-3-4-6-24(19)32-2/h3-8,14-16,21H,9-13,17H2,1-2H3
• InChIKey: OJLBQONYMIJJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[(2-methoxyphenyl)methyl]-1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[(2-methoxyphenyl)methyl]-1-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}-1,3-benzodiazole
• Synonyms: 5-fluoro-2-(2-methoxybenzyl)-1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63552576
• LogD (pH = 7.4): 2.658801
• Log P: 3.6047547
• Molar Refractivity: 134.6745 cm^3
• Polarizability: 48.09261 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.69
• LOG S: -5.18
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 5