[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

• ChemBase ID: 674820
• Molecular Formular: C24H27FN6O
• Molecular Mass: 434.5091832
• Monoisotopic Mass: 434.22303773
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1nc2c([nH]1)cc(cc2)F)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C24H27FN6O/c1-16-7-6-12-31-20(22(28-23(16)31)24(32)30-10-4-3-5-11-30)14-29(2)15-21-26-18-9-8-17(25)13-19(18)27-21/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,26,27)
• InChIKey: SXFHBIRZFKWISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC Traditional name: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• Synonyms: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.143829
• LogD (pH = 7.4): 2.870165
• Log P: 2.8951774
• Molar Refractivity: 123.1061 cm^3
• Polarizability: 46.976658 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -4.68
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 5