4-[4-(4-methylphenoxy)piperidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 472215
• Molecular Formular: C18H25NO4S
• Molecular Mass: 351.4604
• Monoisotopic Mass: 351.15042929
• SMILES: S1(=O)(=O)CCC(C(=O)N2CCC(CC2)Oc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H25NO4S/c1-14-2-4-16(5-3-14)23-17-6-10-19(11-7-17)18(20)15-8-12-24(21,22)13-9-15/h2-5,15,17H,6-13H2,1H3
• InChIKey: IKVAGWZZOJKRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-methylphenoxy)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[4-(4-methylphenoxy)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• Synonyms: 1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-4-(4-methylphenoxy)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8825587
• LogD (pH = 7.4): 0.8825594
• Log P: 0.8825595
• Molar Refractivity: 93.3899 cm^3
• Polarizability: 36.97215 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -3.13
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3