N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase ID: 646216
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: S1(=O)(=O)CC(NC(=O)C2(Oc3ccc(cc3)C)CCNCC2)C=C1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc(cc1)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H22N2O4S/c1-13-2-4-15(5-3-13)23-17(7-9-18-10-8-17)16(20)19-14-6-11-24(21,22)12-14/h2-6,11,14,18H,7-10,12H2,1H3,(H,19,20)
• InChIKey: DMCBBXOIYUELAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.717268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9661477
• LogD (pH = 7.4): -1.7999662
• Log P: 0.19186641
• Molar Refractivity: 91.0232 cm^3
• Polarizability: 36.41958 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.11
• LOG S: -2.98
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4