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

• ChemBase ID: 363586
• Molecular Formular: C13H26N6O2S
• Molecular Mass: 330.44954
• Monoisotopic Mass: 330.1837951
• SMILES: S(=O)(=O)(N1CCC(Cn2nnc(c2)C(N)(C)C)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C13H26N6O2S/c1-13(2,14)12-10-18(16-15-12)9-11-5-7-19(8-6-11)22(20,21)17(3)4/h10-11H,5-9,14H2,1-4H3
• InChIKey: GUHWOQVASFYGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC Traditional name: 4-{[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]methyl}-N,N-dimethylpiperidine-1-sulfonamide
• Synonyms: 4-{[4-(1-amino-1-methylethyl)-1H-1,2,3-triazol-1-yl]methyl}-N,N-dimethyl-1-piperidinesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.390078
• LogD (pH = 7.4): -1.9116789
• Log P: -0.57036173
• Molar Refractivity: 97.1862 cm^3
• Polarizability: 34.11502 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.29
• LOG S: -0.81
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 3