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

• ChemBase ID: 396717
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: n1(c(nnc1C1CCN(CC1)CCCCO)Cn1c(ncc1)C)C
• Canonical SMILES: OCCCCN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H28N6O/c1-14-18-7-11-23(14)13-16-19-20-17(21(16)2)15-5-9-22(10-6-15)8-3-4-12-24/h7,11,15,24H,3-6,8-10,12-13H2,1-2H3
• InChIKey: XIKSHRCTYGPKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.4794526
• LogD (pH = 7.4): -2.038438
• Log P: -0.3591785
• Molar Refractivity: 96.3268 cm^3
• Polarizability: 35.88118 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -1.86
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 7