{1-[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase ID: 570336
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c1(nc(c2oc3c(c2)cccc3)cnn1)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)c1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H21N5O2/c28-21(17-6-3-4-10-23-17)15-8-11-27(12-9-15)22-25-18(14-24-26-22)20-13-16-5-1-2-7-19(16)29-20/h1-7,10,13-15,21,28H,8-9,11-12H2
• InChIKey: UZXSYCRFAVUDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC Traditional name: {1-[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]piperidin-4-yl}(pyridin-2-yl)methanol
• Synonyms: {1-[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]-4-piperidinyl}(2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552011
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4985166
• LogD (pH = 7.4): 2.5472238
• Log P: 2.5478847
• Molar Refractivity: 110.6641 cm^3
• Polarizability: 43.787674 Å^3
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -5.5
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 4