[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)(piperidin-4-ylmethyl)amine

• ChemBase ID: 857391
• Molecular Formular: C15H21FN4
• Molecular Mass: 276.3524432
• Monoisotopic Mass: 276.17502491
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CC1CCNCC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)CC1CCNCC1
• InChI: InChI=1S/C15H21FN4/c1-20(9-11-4-6-17-7-5-11)10-15-18-13-3-2-12(16)8-14(13)19-15/h2-3,8,11,17H,4-7,9-10H2,1H3,(H,18,19)
• InChIKey: QZNGPHPDJNKNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)(piperidin-4-ylmethyl)amine
• IUPAC Traditional name: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)(piperidin-4-ylmethyl)amine
• Synonyms: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-(piperidin-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.155538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.418294
• LogD (pH = 7.4): -2.191383
• Log P: 1.2116839
• Molar Refractivity: 78.029 cm^3
• Polarizability: 31.351059 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.13
• LOG S: -2.03
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4