1-ethyl-4-{[methyl({[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase ID: 831405
• Molecular Formular: C16H28N6O
• Molecular Mass: 320.43312
• Monoisotopic Mass: 320.23245955
• SMILES: n1n(cc(n1)CN(CC1CN(C(=O)C1)CC)C)C1CCNCC1
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1nnn(c1)C1CCNCC1)C
• InChI: InChI=1S/C16H28N6O/c1-3-21-10-13(8-16(21)23)9-20(2)11-14-12-22(19-18-14)15-4-6-17-7-5-15/h12-13,15,17H,3-11H2,1-2H3
• InChIKey: NITBILIOHOIXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.957467
• LogD (pH = 7.4): -3.740799
• Log P: -0.8238404
• Molar Refractivity: 101.4387 cm^3
• Polarizability: 34.77078 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.93
• LOG S: -2.05
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6