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

• ChemBase ID: 635880
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C22H24N4O2/c27-19-12-9-17(10-13-19)8-11-18-5-3-4-14-25(18)22(28)20-6-1-2-7-21(20)26-16-23-15-24-26/h1-2,6-7,9-10,12-13,15-16,18,27H,3-5,8,11,14H2
• InChIKey: SAUQOPYFXYIYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7346687
• LogD (pH = 7.4): 3.7314343
• Log P: 3.734808
• Molar Refractivity: 110.2273 cm^3
• Polarizability: 41.717987 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.35
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5