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

• ChemBase ID: 559049
• Molecular Formular: C17H24ClN3O3S
• Molecular Mass: 385.90876
• Monoisotopic Mass: 385.12269032
• SMILES: S1(=O)(=O)CCC(N2CCC(NC(=O)Nc3cc(Cl)ccc3)CC2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)NC1CCN(CC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24ClN3O3S/c18-13-2-1-3-15(12-13)20-17(22)19-14-4-8-21(9-5-14)16-6-10-25(23,24)11-7-16/h1-3,12,14,16H,4-11H2,(H2,19,20,22)
• InChIKey: YVMMQDBFLHHEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.227108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1344315
• LogD (pH = 7.4): 0.3577584
• Log P: 0.5719809
• Molar Refractivity: 100.5803 cm^3
• Polarizability: 39.08024 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -3.71
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3