4,4-difluoro-N-(1-propyl-1H-1,3-benzodiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 749745
• Molecular Formular: C16H20F2N4O
• Molecular Mass: 322.3530064
• Monoisotopic Mass: 322.16051772
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc2ncn(c2cc1)CCC
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H20F2N4O/c1-2-7-22-11-19-13-10-12(3-4-14(13)22)20-15(23)21-8-5-16(17,18)6-9-21/h3-4,10-11H,2,5-9H2,1H3,(H,20,23)
• InChIKey: RTWICUSYXUDUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-N-(1-propyl-1H-1,3-benzodiazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4,4-difluoro-N-(1-propyl-1,3-benzodiazol-5-yl)piperidine-1-carboxamide
• Synonyms: 4,4-difluoro-N-(1-propyl-1H-benzimidazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.880202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5051558
• LogD (pH = 7.4): 2.7782407
• Log P: 2.7837515
• Molar Refractivity: 84.0735 cm^3
• Polarizability: 32.16656 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.64
• LOG S: -2.95
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3