1-{3-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 515644
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CCn2c(=O)cccc2C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H27N5O3/c1-4-23-18(20-21(3)19(23)27)15-8-11-22(12-9-15)16(25)10-13-24-14(2)6-5-7-17(24)26/h5-7,15H,4,8-13H2,1-3H3
• InChIKey: HDDMKBPDVNJTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• Synonyms: 1-{3-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33877414
• LogD (pH = 7.4): 0.33877426
• Log P: 0.33877426
• Molar Refractivity: 104.6065 cm^3
• Polarizability: 38.58987 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.99
• LOG S: -2.39
• Polar Surface Area: 82.13 Å^2
• Rotatable Bonds: 5