1-(2-{[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)amino}ethyl)piperidin-2-one

• ChemBase ID: 625462
• Molecular Formular: C13H23N5O
• Molecular Mass: 265.35462
• Monoisotopic Mass: 265.19026038
• SMILES: c1(ncnn1CC)CN(CCN1C(=O)CCCC1)C
• Canonical SMILES: CCn1ncnc1CN(CCN1CCCCC1=O)C
• InChI: InChI=1S/C13H23N5O/c1-3-18-12(14-11-15-18)10-16(2)8-9-17-7-5-4-6-13(17)19/h11H,3-10H2,1-2H3
• InChIKey: IPFCKCRCLJMNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)amino}ethyl)piperidin-2-one
• IUPAC Traditional name: 1-(2-{[(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)amino}ethyl)piperidin-2-one
• Synonyms: 1-{2-[[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)amino]ethyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.48152813
• LogD (pH = 7.4): -0.008016281
• Log P: 0.0030678946
• Molar Refractivity: 86.5404 cm^3
• Polarizability: 28.448164 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.47
• LOG S: -1.54
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6