2-{1-[(6-methylpyridin-2-yl)methyl]-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 741675
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1nnnn1c1ccccc1
• InChI: InChI=1S/C20H25N7O/c1-16-6-5-7-17(21-16)14-25-11-12-26(15-19(25)10-13-28)20-22-23-24-27(20)18-8-3-2-4-9-18/h2-9,19,28H,10-15H2,1H3
• InChIKey: FCHGIFCEGXSLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(1-phenyl-1H-tetrazol-5-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9217205
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7808817
• LogD (pH = 7.4): 1.7504215
• Log P: 1.7993511
• Molar Refractivity: 110.2978 cm^3
• Polarizability: 41.556202 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.83
• LOG S: -0.37
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 6