1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase ID: 558238
• Molecular Formular: C20H28FN7O2
• Molecular Mass: 417.4804232
• Monoisotopic Mass: 417.22885139
• SMILES: c1(n(nnn1)CCCC(=O)N1CCN(c2c(F)cccc2)CC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28FN7O2/c21-17-4-1-2-5-18(17)26-8-10-27(11-9-26)20(29)6-3-7-28-19(22-23-24-28)16-25-12-14-30-15-13-25/h1-2,4-5H,3,6-16H2
• InChIKey: XZQKAULPRTUMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC Traditional name: 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• Synonyms: 4-[(1-{4-[4-(2-fluorophenyl)-1-piperazinyl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.625524
• LogD (pH = 7.4): 0.6731408
• Log P: 0.67378294
• Molar Refractivity: 124.3984 cm^3
• Polarizability: 41.781673 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.27
• LOG S: -1.14
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7