2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 746087
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2c(N(C)C)cccc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C21H23FN4O/c1-25(2)18-8-4-3-7-15(18)21(27)26-12-6-5-9-19(26)20-23-16-11-10-14(22)13-17(16)24-20/h3-4,7-8,10-11,13,19H,5-6,9,12H2,1-2H3,(H,23,24)
• InChIKey: RAYRCDJCGOAPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylaniline
• Synonyms: (2-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5587075
• LogD (pH = 7.4): 3.6665907
• Log P: 3.6682043
• Molar Refractivity: 104.3122 cm^3
• Polarizability: 40.017754 Å^3
• Polar Surface Area: 52.23 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: 2.42
• LOG S: -3.94
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3