3-{[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase ID: 776344
• Molecular Formular: C18H25FN4O
• Molecular Mass: 332.4157032
• Monoisotopic Mass: 332.20123966
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CCC(=O)N1CC(CCC1)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)CCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C18H25FN4O/c1-13-4-3-8-23(11-13)18(24)7-9-22(2)12-17-20-15-6-5-14(19)10-16(15)21-17/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: OXNRRQRVDKVVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.027034018
• LogD (pH = 7.4): 1.6483806
• Log P: 1.9875137
• Molar Refractivity: 92.0678 cm^3
• Polarizability: 36.553688 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -4.08
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5