[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)[(1-methylpiperidin-2-yl)methyl]amine

• ChemBase ID: 822304
• Molecular Formular: C16H23FN4
• Molecular Mass: 290.3790232
• Monoisotopic Mass: 290.19067498
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CC1N(C)CCCC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)CC1CCCCN1C
• InChI: InChI=1S/C16H23FN4/c1-20(10-13-5-3-4-8-21(13)2)11-16-18-14-7-6-12(17)9-15(14)19-16/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,18,19)
• InChIKey: QNLZXRSAUUDBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)[(1-methylpiperidin-2-yl)methyl]amine
• IUPAC Traditional name: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)[(1-methylpiperidin-2-yl)methyl]amine
• Synonyms: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.086324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0664417
• LogD (pH = 7.4): 0.5361434
• Log P: 2.2500777
• Molar Refractivity: 82.8859 cm^3
• Polarizability: 33.19499 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -1.34
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4