1-methyl-5-[3-(oxan-4-yl)-1-propyl-1H-1,2,4-triazol-5-yl]piperidin-2-one

• ChemBase ID: 581356
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: n1c(n(nc1C1CCOCC1)CCC)C1CN(C(=O)CC1)C
• Canonical SMILES: CCCn1nc(nc1C1CCC(=O)N(C1)C)C1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-3-8-20-16(13-4-5-14(21)19(2)11-13)17-15(18-20)12-6-9-22-10-7-12/h12-13H,3-11H2,1-2H3
• InChIKey: PNORXNITFWZNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[3-(oxan-4-yl)-1-propyl-1H-1,2,4-triazol-5-yl]piperidin-2-one
• IUPAC Traditional name: 1-methyl-5-[5-(oxan-4-yl)-2-propyl-1,2,4-triazol-3-yl]piperidin-2-one
• Synonyms: 1-methyl-5-[1-propyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2295377
• LogD (pH = 7.4): 1.2295827
• Log P: 1.2295831
• Molar Refractivity: 96.4217 cm^3
• Polarizability: 32.344578 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.48
• LOG S: -1.84
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4