3-[1-(1,1-dioxo-1λ6-thian-4-yl)piperidin-4-yl]-1-(2-ethylphenyl)urea

• ChemBase ID: 857296
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S1(=O)(=O)CCC(N2CCC(NC(=O)Nc3c(CC)cccc3)CC2)CC1
• Canonical SMILES: CCc1ccccc1NC(=O)NC1CCN(CC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H29N3O3S/c1-2-15-5-3-4-6-18(15)21-19(23)20-16-7-11-22(12-8-16)17-9-13-26(24,25)14-10-17/h3-6,16-17H,2,7-14H2,1H3,(H2,20,21,23)
• InChIKey: UEBKTJCKANEUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,1-dioxo-1λ^6-thian-4-yl)piperidin-4-yl]-1-(2-ethylphenyl)urea
• IUPAC Traditional name: 3-[1-(1,1-dioxo-1λ^6-thian-4-yl)piperidin-4-yl]-1-(2-ethylphenyl)urea
• Synonyms: N-[1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-N'-(2-ethylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6795435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78048617
• LogD (pH = 7.4): 0.7117042
• Log P: 0.92592627
• Molar Refractivity: 105.4177 cm^3
• Polarizability: 40.77592 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -3.61
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4