2-cyclobutyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 678217
• Molecular Formular: C20H34N6O
• Molecular Mass: 374.52356
• Monoisotopic Mass: 374.27940974
• SMILES: n1(c(nnc1C1CCN(C(=O)CC2CCC2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)CC1CCC1
• InChI: InChI=1S/C20H34N6O/c1-23-10-12-25(13-11-23)15-18-21-22-20(24(18)2)17-6-8-26(9-7-17)19(27)14-16-4-3-5-16/h16-17H,3-15H2,1-2H3
• InChIKey: DOICSIKHNAOFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-cyclobutyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• Synonyms: 1-({5-[1-(cyclobutylacetyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0617816
• LogD (pH = 7.4): -0.32770556
• Log P: 0.22923426
• Molar Refractivity: 109.059 cm^3
• Polarizability: 41.406025 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.76
• LOG S: -2.58
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 5