3-[4-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 340070
• Molecular Formular: C18H30N4O2S
• Molecular Mass: 366.5214
• Monoisotopic Mass: 366.20894722
• SMILES: n1c(n(nc1C1CCCC1)CC)C1CCN(C2CS(=O)(=O)CC2)CC1
• Canonical SMILES: CCn1nc(nc1C1CCN(CC1)C1CCS(=O)(=O)C1)C1CCCC1
• InChI: InChI=1S/C18H30N4O2S/c1-2-22-18(19-17(20-22)14-5-3-4-6-14)15-7-10-21(11-8-15)16-9-12-25(23,24)13-16/h14-16H,2-13H2,1H3
• InChIKey: RFHFWYDNTQYFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[4-(5-cyclopentyl-2-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 4-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-1-(1,1-dioxidotetrahydro-3-thienyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.32994747
• LogD (pH = 7.4): 1.4873618
• Log P: 1.5688239
• Molar Refractivity: 110.8277 cm^3
• Polarizability: 39.01382 Å^3
• Polar Surface Area: 68.09 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: 1.15
• LOG S: -1.85
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4