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

• ChemBase ID: 393906
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1cc(n2cnnc2)ccc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C22H24N4O2/c27-21-11-8-17(9-12-21)7-10-19-5-1-2-13-26(19)22(28)18-4-3-6-20(14-18)25-15-23-24-16-25/h3-4,6,8-9,11-12,14-16,19,27H,1-2,5,7,10,13H2
• InChIKey: RLHLJZILCKXSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1380434
• LogD (pH = 7.4): 3.1348476
• Log P: 3.138222
• Molar Refractivity: 120.8561 cm^3
• Polarizability: 41.724575 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