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

• ChemBase ID: 396565
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(nc(c2oc3c(c2)cccc3)cnn1)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)c1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H23N5OS/c1-2-4-18-15(3-1)13-19(26-18)17-14-21-23-20(22-17)25-7-5-16(6-8-25)24-9-11-27-12-10-24/h1-4,13-14,16H,5-12H2
• InChIKey: YTKZXZYRCUZBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.48350948
• LogD (pH = 7.4): 1.2743376
• Log P: 2.3569605
• Molar Refractivity: 111.2542 cm^3
• Polarizability: 43.872726 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.25
• LOG S: -4.23
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3