2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase ID: 714141
• Molecular Formular: C20H19FN4
• Molecular Mass: 334.3900632
• Monoisotopic Mass: 334.15937485
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c(C#N)cccc2)CCCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H19FN4/c21-16-8-9-17-18(11-16)24-20(23-17)19-7-3-4-10-25(19)13-15-6-2-1-5-14(15)12-22/h1-2,5-6,8-9,11,19H,3-4,7,10,13H2,(H,23,24)
• InChIKey: XKYBQAYYCSLYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}benzonitrile
• Synonyms: 2-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.347063
• LogD (pH = 7.4): 4.037262
• Log P: 4.059661
• Molar Refractivity: 95.2761 cm^3
• Polarizability: 37.567356 Å^3
• Polar Surface Area: 55.71 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: 3.34
• LOG S: -3.75
• Polar Surface Area: 55.71 Å^2
• Rotatable Bonds: 3