2-{[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 817028
• Molecular Formular: C19H18F2N4O
• Molecular Mass: 356.3692264
• Monoisotopic Mass: 356.14486766
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H18F2N4O/c20-13-9-14(21)18(22-10-13)19(26)25-7-3-4-12(11-25)8-17-23-15-5-1-2-6-16(15)24-17/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,23,24)
• InChIKey: ZCWRIIRDWSEUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-({1-[(3,5-difluoro-2-pyridinyl)carbonyl]-3-piperidinyl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4352858
• LogD (pH = 7.4): 2.6663668
• Log P: 2.6704004
• Molar Refractivity: 92.4792 cm^3
• Polarizability: 35.842266 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -3.06
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3