2-[1-(3,4-dihydro-2H-1-benzopyran-3-yl)piperidin-4-yl]-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 501984
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C2Cc3c(OC2)cccc3)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C1COc2c(C1)cccc2
• InChI: InChI=1S/C21H22FN3O/c22-16-5-6-18-19(12-16)24-21(23-18)14-7-9-25(10-8-14)17-11-15-3-1-2-4-20(15)26-13-17/h1-6,12,14,17H,7-11,13H2,(H,23,24)
• InChIKey: QVXRBQUBADZCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,4-dihydro-2H-1-benzopyran-3-yl)piperidin-4-yl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(3,4-dihydro-2H-1-benzopyran-3-yl)piperidin-4-yl]-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-[1-(3,4-dihydro-2H-chromen-3-yl)-4-piperidinyl]-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.459219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23231395
• LogD (pH = 7.4): 2.2857275
• Log P: 3.7556016
• Molar Refractivity: 98.8839 cm^3
• Polarizability: 39.21 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.82
• LOG S: -5.08
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 2