3-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 369699
• Molecular Formular: C19H27NO3S
• Molecular Mass: 349.48758
• Monoisotopic Mass: 349.17116473
• SMILES: S1(=O)(=O)CC(CN2CCC(CC2)(C(=O)C)c2ccccc2)CCC1
• Canonical SMILES: CC(=O)C1(CCN(CC1)CC1CCCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H27NO3S/c1-16(21)19(18-7-3-2-4-8-18)9-11-20(12-10-19)14-17-6-5-13-24(22,23)15-17/h2-4,7-8,17H,5-6,9-15H2,1H3
• InChIKey: ZWVWMIVQOSPSPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 3-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1λ^6-thiane-1,1-dione
• Synonyms: 1-{1-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]-4-phenyl-4-piperidinyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.540134
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.17133176
• LogD (pH = 7.4): 1.3720565
• Log P: 1.6249248
• Molar Refractivity: 97.0663 cm^3
• Polarizability: 38.57995 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -1.73
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4