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

• ChemBase ID: 382369
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c1(nc(c2oc3c(c2)cccc3)cnn1)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)COC1CCCN(C1)c1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H21N5O2/c1-2-8-20-17(6-1)11-21(29-20)19-13-24-26-22(25-19)27-10-4-7-18(14-27)28-15-16-5-3-9-23-12-16/h1-3,5-6,8-9,11-13,18H,4,7,10,14-15H2
• InChIKey: BVWVAEKWPSOFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• Synonyms: 5-(1-benzofuran-2-yl)-3-[3-(3-pyridinylmethoxy)-1-piperidinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.834233
• LogD (pH = 7.4): 2.89356
• Log P: 2.8943853
• Molar Refractivity: 111.1534 cm^3
• Polarizability: 43.86102 Å^3
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.53
• LOG S: -5.03
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 5