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

• ChemBase ID: 578654
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2nc([nH]c2)CCCC)CC1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C18H30N6O/c1-3-4-5-16-19-11-15(20-16)12-24-8-6-14(7-9-24)10-17-21-22-18(13-25)23(17)2/h11,14,25H,3-10,12-13H2,1-2H3,(H,19,20)
• InChIKey: WRUPCJNICAUMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4049832
• LogD (pH = 7.4): 0.1798459
• Log P: 0.6223218
• Molar Refractivity: 100.3255 cm^3
• Polarizability: 37.793716 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -2.16
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 8