4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(propane-1-sulfonyl)piperidine

• ChemBase ID: 842912
• Molecular Formular: C17H31N5O2S
• Molecular Mass: 369.52534
• Monoisotopic Mass: 369.21984626
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)CN2C(CCC2)(C)C)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)n1nnc(c1)CN1CCCC1(C)C
• InChI: InChI=1S/C17H31N5O2S/c1-4-12-25(23,24)21-10-6-16(7-11-21)22-14-15(18-19-22)13-20-9-5-8-17(20,2)3/h14,16H,4-13H2,1-3H3
• InChIKey: FJUOIBSUBBTUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(propane-1-sulfonyl)piperidine
• IUPAC Traditional name: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}-1-(propane-1-sulfonyl)piperidine
• Synonyms: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(propylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3702886
• LogD (pH = 7.4): 0.3650046
• Log P: 0.92630666
• Molar Refractivity: 110.6566 cm^3
• Polarizability: 39.282135 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.29
• LOG S: -1.99
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5