3-[1-(1H-1,3-benzodiazol-2-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 661027
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: c1(nc2c([nH]1)cccc2)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25FN4O/c23-18-8-2-1-7-17(18)14-24-21(28)12-11-16-6-5-13-27(15-16)22-25-19-9-3-4-10-20(19)26-22/h1-4,7-10,16H,5-6,11-15H2,(H,24,28)(H,25,26)
• InChIKey: HBUNZZVWXDYYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-1,3-benzodiazol-2-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(1H-1,3-benzodiazol-2-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• Synonyms: 3-[1-(1H-benzimidazol-2-yl)-3-piperidinyl]-N-(2-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.298017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4532561
• LogD (pH = 7.4): 4.0974164
• Log P: 4.1199408
• Molar Refractivity: 107.8993 cm^3
• Polarizability: 42.069614 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.39
• LOG S: -6.13
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6