4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase ID: 357929
• Molecular Formular: C14H28N6O2S
• Molecular Mass: 344.47612
• Monoisotopic Mass: 344.19944517
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)CN(C)C)CC)CC1)N(C)C
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)S(=O)(=O)N(C)C)CN(C)C
• InChI: InChI=1S/C14H28N6O2S/c1-6-20-13(11-17(2)3)15-16-14(20)12-7-9-19(10-8-12)23(21,22)18(4)5/h12H,6-11H2,1-5H3
• InChIKey: SXUFRNPNNICTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC Traditional name: 4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-sulfonamide
• Synonyms: 4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-N,N-dimethylpiperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.2223003
• LogD (pH = 7.4): -1.2385194
• Log P: -1.1877072
• Molar Refractivity: 93.3513 cm^3
• Polarizability: 35.95191 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.01
• LOG S: -1.15
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 4