2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 460157
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H21FN4O2/c21-16-1-2-17-18(11-16)24-19(23-17)12-27-13-20(26)25-9-5-15(6-10-25)14-3-7-22-8-4-14/h1-4,7-8,11,15H,5-6,9-10,12-13H2,(H,23,24)
• InChIKey: WULRDZWRBHXVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(pyridin-4-yl)piperidin-1-yl]ethanone
• Synonyms: 5-fluoro-2-({2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethoxy}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.262709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3348279
• LogD (pH = 7.4): 1.5202825
• Log P: 1.5230588
• Molar Refractivity: 98.4079 cm^3
• Polarizability: 38.89608 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -2.88
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5