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

• ChemBase ID: 340151
• Molecular Formular: C13H22N2O3S
• Molecular Mass: 286.39038
• Monoisotopic Mass: 286.13511357
• SMILES: S1(=O)(=O)CC(NC(=O)C2CCN(CC2)C(C)C)C=C1
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C13H22N2O3S/c1-10(2)15-6-3-11(4-7-15)13(16)14-12-5-8-19(17,18)9-12/h5,8,10-12H,3-4,6-7,9H2,1-2H3,(H,14,16)
• InChIKey: UJSXUUZJPUQURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.817097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9734473
• LogD (pH = 7.4): -1.2038816
• Log P: -0.45035508
• Molar Refractivity: 74.7174 cm^3
• Polarizability: 29.911278 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.12
• LOG S: -1.64
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3