N-({1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide

• ChemBase ID: 787021
• Molecular Formular: C23H27FN4O2
• Molecular Mass: 410.4844832
• Monoisotopic Mass: 410.21180434
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C23H27FN4O2/c1-30-19-7-4-16(5-8-19)11-23(29)25-13-17-3-2-10-28(14-17)15-22-26-20-9-6-18(24)12-21(20)27-22/h4-9,12,17H,2-3,10-11,13-15H2,1H3,(H,25,29)(H,26,27)
• InChIKey: BDRKZNPSEIMHNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-({1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide
• Synonyms: N-({1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methyl)-2-(4-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.08031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0151523
• LogD (pH = 7.4): 2.4457474
• Log P: 2.6256196
• Molar Refractivity: 113.7845 cm^3
• Polarizability: 44.98057 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -4.17
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6