1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 604852
• Molecular Formular: C22H25FN4O2
• Molecular Mass: 396.4579032
• Monoisotopic Mass: 396.19615428
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1nc2c([nH]1)cccc2C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H25FN4O2/c1-15-4-2-5-18-20(15)26-19(25-18)12-24-14-22(29)10-3-11-27(21(22)28)13-16-6-8-17(23)9-7-16/h2,4-9,24,29H,3,10-14H2,1H3,(H,25,26)
• InChIKey: BXFIZVGWVQOVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(4-fluorobenzyl)-3-hydroxy-3-({[(4-methyl-1H-benzimidazol-2-yl)methyl]amino}methyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.866551
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.58481956
• LogD (pH = 7.4): 2.1292076
• Log P: 2.393618
• Molar Refractivity: 108.6572 cm^3
• Polarizability: 43.004208 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.48
• LOG S: -4.21
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6