N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase ID: 552560
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C18H25N3O3S/c1-15-3-2-4-17(13-15)21-10-8-20(9-11-21)7-5-18(22)19-16-6-12-25(23,24)14-16/h2-4,6,12-13,16H,5,7-11,14H2,1H3,(H,19,22)
• InChIKey: RMKSPIJIJHNMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.804596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56637293
• LogD (pH = 7.4): 0.58870953
• Log P: 0.6698085
• Molar Refractivity: 99.5419 cm^3
• Polarizability: 38.71081 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -2.24
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5