1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 861924
• Molecular Formular: C18H20FN5OS
• Molecular Mass: 373.4477032
• Monoisotopic Mass: 373.13725951
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CSc2n(ccn2)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CSc1nccn1C
• InChI: InChI=1S/C18H20FN5OS/c1-23-9-7-20-18(23)26-11-16(25)24-8-3-2-4-15(24)17-21-13-6-5-12(19)10-14(13)22-17/h5-7,9-10,15H,2-4,8,11H2,1H3,(H,21,22)
• InChIKey: XOMPQRQREJOWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-[(1-methylimidazol-2-yl)sulfanyl]ethanone
• Synonyms: 5-fluoro-2-(1-{[(1-methyl-1H-imidazol-2-yl)thio]acetyl}-2-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2185397
• LogD (pH = 7.4): 2.482776
• Log P: 2.4869
• Molar Refractivity: 98.9433 cm^3
• Polarizability: 38.913265 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.44
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4