1-methyl-4-{[4-methyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}piperazine

• ChemBase ID: 498126
• Molecular Formular: C15H28N6
• Molecular Mass: 292.42302
• Monoisotopic Mass: 292.23754493
• SMILES: n1(c(nnc1C1CCN(CC1)C)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C
• InChI: InChI=1S/C15H28N6/c1-18-6-4-13(5-7-18)15-17-16-14(20(15)3)12-21-10-8-19(2)9-11-21/h13H,4-12H2,1-3H3
• InChIKey: ZJZIPLGTXFALHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{[4-methyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}piperazine
• IUPAC Traditional name: 1-methyl-4-{[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl}piperazine
• Synonyms: 1-methyl-4-{[4-methyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -5.5926256
• LogD (pH = 7.4): -2.1011534
• Log P: -0.41062644
• Molar Refractivity: 88.2125 cm^3
• Polarizability: 33.16371 Å^3
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.11
• LOG S: -0.23
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 3