1-(ethanesulfonyl)-4-{4-[(3-propylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase ID: 329346
• Molecular Formular: C17H31N5O2S
• Molecular Mass: 369.52534
• Monoisotopic Mass: 369.21984626
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)CN2CC(CC2)CCC)CC1)CC
• Canonical SMILES: CCCC1CCN(C1)Cc1nnn(c1)C1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C17H31N5O2S/c1-3-5-15-6-9-20(12-15)13-16-14-22(19-18-16)17-7-10-21(11-8-17)25(23,24)4-2/h14-15,17H,3-13H2,1-2H3
• InChIKey: JYTPJUAOXIUIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-4-{4-[(3-propylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC Traditional name: 1-(ethanesulfonyl)-4-{4-[(3-propylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidine
• Synonyms: 1-(ethylsulfonyl)-4-{4-[(3-propylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3004925
• LogD (pH = 7.4): 0.42650855
• Log P: 0.9607428
• Molar Refractivity: 110.7492 cm^3
• Polarizability: 39.282135 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.3
• LOG S: -2.0
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6