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

• ChemBase ID: 487701
• Molecular Formular: C18H16F2N4O
• Molecular Mass: 342.3426464
• Monoisotopic Mass: 342.12921759
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2ncc(cc2F)F)CCC1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H16F2N4O/c19-12-8-13(20)16(21-9-12)18(25)24-7-3-4-11(10-24)17-22-14-5-1-2-6-15(14)23-17/h1-2,5-6,8-9,11H,3-4,7,10H2,(H,22,23)
• InChIKey: LWIXUIWWEJNJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3611743
• LogD (pH = 7.4): 2.5565057
• Log P: 2.5597525
• Molar Refractivity: 87.8271 cm^3
• Polarizability: 34.009384 Å^3
• Polar Surface Area: 61.88 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: 1.26
• LOG S: -2.77
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2