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

• ChemBase ID: 863197
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: n1c(n(nc1c1ccncc1)Cc1ccc(F)cc1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1nc(nn1Cc1ccc(cc1)F)c1ccncc1
• InChI: InChI=1S/C20H22FN5O/c21-17-5-3-15(4-6-17)12-26-19(14-25-11-1-2-18(27)13-25)23-20(24-26)16-7-9-22-10-8-16/h3-10,18,27H,1-2,11-14H2
• InChIKey: KYJVCUNXHLJHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2205733
• LogD (pH = 7.4): 2.418812
• Log P: 2.5097458
• Molar Refractivity: 123.5919 cm^3
• Polarizability: 39.10575 Å^3
• Polar Surface Area: 67.07 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: 2.42
• LOG S: -2.94
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5