3-(3,3-diphenylpiperidine-1-carbonyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 725530
• Molecular Formular: C22H25NO3S
• Molecular Mass: 383.5038
• Monoisotopic Mass: 383.15551467
• SMILES: S1(=O)(=O)CC(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H25NO3S/c24-21(18-12-15-27(25,26)16-18)23-14-7-13-22(17-23,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,18H,7,12-17H2
• InChIKey: KUPBGNKOVPTQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,3-diphenylpiperidine-1-carbonyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(3,3-diphenylpiperidine-1-carbonyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 1-[(1,1-dioxidotetrahydro-3-thienyl)carbonyl]-3,3-diphenylpiperidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.2892134
• Log P: 2.2892134
• Molar Refractivity: 117.3056 cm^3
• Polarizability: 42.256752 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2892132

供应商提供(Chembridge)

• Log P: 2.65
• LOG S: -4.15
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0