pyridin-2-yl[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]methanol

• ChemBase ID: 579882
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1(C(=O)N2CCC(C(c3ncccc3)O)CC2)ncn[nH]1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C14H17N5O2/c20-12(11-3-1-2-6-15-11)10-4-7-19(8-5-10)14(21)13-16-9-17-18-13/h1-3,6,9-10,12,20H,4-5,7-8H2,(H,16,17,18)
• InChIKey: RTBKVVBWGSEALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.177244
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28665665
• LogD (pH = 7.4): -1.262187
• Log P: -0.32158244
• Molar Refractivity: 77.4896 cm^3
• Polarizability: 28.78729 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.55
• LOG S: 0.02
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3