N-(1,1-dioxo-1λ6-thiolan-3-yl)-3,3-diphenylpiperidine-1-carboxamide

• ChemBase ID: 381336
• Molecular Formular: C22H26N2O3S
• Molecular Mass: 398.51844
• Monoisotopic Mass: 398.1664137
• SMILES: S1(=O)(=O)CC(NC(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H26N2O3S/c25-21(23-20-12-15-28(26,27)16-20)24-14-7-13-22(17-24,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2,(H,23,25)
• InChIKey: QPRFTVSDMVQSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3,3-diphenylpiperidine-1-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3,3-diphenylpiperidine-1-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-3,3-diphenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.947902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9482254
• LogD (pH = 7.4): 1.9482257
• Log P: 1.9482257
• Molar Refractivity: 120.0798 cm^3
• Polarizability: 43.393833 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: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -4.32
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3