3-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)piperidin-3-ol

• ChemBase ID: 409051
• Molecular Formular: C15H21FN4O
• Molecular Mass: 292.3518432
• Monoisotopic Mass: 292.16993953
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CC1(O)CNCCC1)C
• Canonical SMILES: CN(CC1(O)CCCNC1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C15H21FN4O/c1-20(10-15(21)5-2-6-17-9-15)8-14-18-12-4-3-11(16)7-13(12)19-14/h3-4,7,17,21H,2,5-6,8-10H2,1H3,(H,18,19)
• InChIKey: PAEXSTJWCYBDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)piperidin-3-ol
• IUPAC Traditional name: 3-({[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)piperidin-3-ol
• Synonyms: 3-{[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1034355
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.233905
• LogD (pH = 7.4): -1.6397003
• Log P: 0.49917936
• Molar Refractivity: 79.1721 cm^3
• Polarizability: 31.966621 Å^3
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.19
• LOG S: -1.34
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 4