N-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 556403
• Molecular Formular: C14H25N5O3S
• Molecular Mass: 343.445
• Monoisotopic Mass: 343.16781069
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC(NS(=O)(=O)C)CC1)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C14H25N5O3S/c1-10(9-19-12(3)15-11(2)16-19)14(20)18-7-5-13(6-8-18)17-23(4,21)22/h10,13,17H,5-9H2,1-4H3
• InChIKey: OEDKACWMUDMVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.524287
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93649423
• LogD (pH = 7.4): -0.93559164
• Log P: -0.93555
• Molar Refractivity: 98.6013 cm^3
• Polarizability: 34.08853 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.87
• LOG S: -2.27
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4