1-[4-(2-fluorophenyl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase ID: 460063
• Molecular Formular: C20H28FN7O
• Molecular Mass: 401.4810232
• Monoisotopic Mass: 401.23393677
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H28FN7O/c1-16-6-8-25(9-7-16)14-19-22-23-24-28(19)15-20(29)27-12-10-26(11-13-27)18-5-3-2-4-17(18)21/h2-5,16H,6-15H2,1H3
• InChIKey: SLEFRADPQCARBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC Traditional name: 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• Synonyms: 1-(2-fluorophenyl)-4-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.55457366
• LogD (pH = 7.4): 1.4627172
• Log P: 1.5039947
• Molar Refractivity: 122.5601 cm^3
• Polarizability: 41.05218 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.87
• LOG S: -2.37
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5