N-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase ID: 334691
• Molecular Formular: C13H23N5O4S
• Molecular Mass: 345.41782
• Monoisotopic Mass: 345.14707524
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCNS(=O)(=O)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C13H23N5O4S/c1-3-18-12(15-16-13(18)20)10-5-8-17(9-6-10)11(19)4-7-14-23(2,21)22/h10,14H,3-9H2,1-2H3,(H,16,20)
• InChIKey: VGCRDRYHUTWJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC Traditional name: N-{3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}methanesulfonamide
• Synonyms: N-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.432047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6390907
• LogD (pH = 7.4): -1.6394563
• Log P: -1.6390859
• Molar Refractivity: 83.9123 cm^3
• Polarizability: 32.983875 Å^3
• Polar Surface Area: 111.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.65
• LOG S: -2.48
• Polar Surface Area: 117.16 Å^2
• Rotatable Bonds: 5