1-({5-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

• ChemBase ID: 830989
• Molecular Formular: C18H30N8
• Molecular Mass: 358.4844
• Monoisotopic Mass: 358.259343
• SMILES: n1(c(nnc1C1CCN(Cc2nc[nH]c2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H30N8/c1-23-7-9-26(10-8-23)13-17-21-22-18(24(17)2)15-3-5-25(6-4-15)12-16-11-19-14-20-16/h11,14-15H,3-10,12-13H2,1-2H3,(H,19,20)
• InChIKey: DSVLLOVTKJRGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• IUPAC Traditional name: 1-({5-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• Synonyms: 1-({5-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90865
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.7597237
• LogD (pH = 7.4): -1.5890474
• Log P: -0.72315145
• Molar Refractivity: 105.2577 cm^3
• Polarizability: 39.5725 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.06
• LOG S: -1.21
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 5