4-ethyl-3-(piperidin-3-yl)-1-(2-propoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 570550
• Molecular Formular: C14H26N4O2
• Molecular Mass: 282.38184
• Monoisotopic Mass: 282.20557609
• SMILES: n1(c(nn(c1=O)CCOCCC)C1CNCCC1)CC
• Canonical SMILES: CCCOCCn1nc(n(c1=O)CC)C1CCCNC1
• InChI: InChI=1S/C14H26N4O2/c1-3-9-20-10-8-18-14(19)17(4-2)13(16-18)12-6-5-7-15-11-12/h12,15H,3-11H2,1-2H3
• InChIKey: SUZXFPNDOKHDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-(piperidin-3-yl)-1-(2-propoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-(piperidin-3-yl)-2-(2-propoxyethyl)-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-piperidin-3-yl-2-(2-propoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7994748
• LogD (pH = 7.4): -0.54830563
• Log P: 1.3361418
• Molar Refractivity: 78.3013 cm^3
• Polarizability: 30.364273 Å^3
• Polar Surface Area: 57.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.16
• LOG S: -2.43
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 7