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

• ChemBase ID: 498671
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(nc(c2oc3c(c2)cccc3)cnn1)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: c1ccc(nc1)CCC1CCCCN1c1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H23N5O/c1-2-10-21-17(7-1)15-22(29-21)20-16-25-27-23(26-20)28-14-6-4-9-19(28)12-11-18-8-3-5-13-24-18/h1-3,5,7-8,10,13,15-16,19H,4,6,9,11-12,14H2
• InChIKey: NBFWHBRQOSLEIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6698728
• LogD (pH = 7.4): 3.9868286
• Log P: 3.9930754
• Molar Refractivity: 113.6431 cm^3
• Polarizability: 44.967514 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.84
• LOG S: -5.83
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 5