3-(2-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 552055
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C22H24N4O2/c27-18-8-5-6-16(14-18)11-12-17-7-3-4-13-26(17)22(28)20-10-2-1-9-19(20)21-23-15-24-25-21/h1-2,5-6,8-10,14-15,17,27H,3-4,7,11-13H2,(H,23,24,25)
• InChIKey: YOOYMVKYGNMXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 3-(2-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-2-yl}ethyl)phenol
• Synonyms: 3-(2-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-2-piperidinyl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.734052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.208556
• LogD (pH = 7.4): 4.1893554
• Log P: 4.208844
• Molar Refractivity: 120.9641 cm^3
• Polarizability: 41.724434 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.2
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5