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

• ChemBase ID: 693554
• Molecular Formular: C18H21FN6
• Molecular Mass: 340.3979432
• Monoisotopic Mass: 340.18117292
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C1CCN(c2ncccn2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ncccn1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C18H21FN6/c1-24(12-17-22-15-4-3-13(19)11-16(15)23-17)14-5-9-25(10-6-14)18-20-7-2-8-21-18/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H,22,23)
• InChIKey: PFHRUYRAMOLWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42470184
• LogD (pH = 7.4): 1.3421731
• Log P: 2.089971
• Molar Refractivity: 95.6145 cm^3
• Polarizability: 36.92404 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -3.23
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4