4-{2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 579261
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)ncn[nH]1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ncn[nH]1
• InChI: InChI=1S/C16H20N4O2/c21-14-8-5-12(6-9-14)4-7-13-3-1-2-10-20(13)16(22)15-17-11-18-19-15/h5-6,8-9,11,13,21H,1-4,7,10H2,(H,17,18,19)
• InChIKey: WHUQQKBVQLUEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 4-{2-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-{2-[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-2-yl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1615148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.247366
• LogD (pH = 7.4): 1.2179312
• Log P: 2.3307183
• Molar Refractivity: 85.0302 cm^3
• Polarizability: 31.477617 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -2.18
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4