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

• ChemBase ID: 536460
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2cc(O)ccc2)CCC1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H24N6O/c1-23-18(13-25-9-7-20-14-25)21-22-19(23)16-5-3-8-24(12-16)11-15-4-2-6-17(26)10-15/h2,4,6-7,9-10,14,16,26H,3,5,8,11-13H2,1H3
• InChIKey: IEFBTECKKISUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.479546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.157529
• LogD (pH = 7.4): 0.058053184
• Log P: 0.94888276
• Molar Refractivity: 102.5233 cm^3
• Polarizability: 38.159454 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -0.82
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5