2,2-dimethyl-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}thiomorpholin-3-one

• ChemBase ID: 434667
• Molecular Formular: C19H26N2O2S2
• Molecular Mass: 378.55194
• Monoisotopic Mass: 378.14357008
• SMILES: N1C(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)CSC(C1=O)(C)C
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C19H26N2O2S2/c1-13-5-4-6-15(11-13)25-14-7-9-21(10-8-14)17(22)16-12-24-19(2,3)18(23)20-16/h4-6,11,14,16H,7-10,12H2,1-3H3,(H,20,23)
• InChIKey: IJPOBXJZXLCTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}thiomorpholin-3-one
• IUPAC Traditional name: 2,2-dimethyl-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}thiomorpholin-3-one
• Synonyms: 2,2-dimethyl-5-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-3-thiomorpholinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.099044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4515953
• LogD (pH = 7.4): 2.4515195
• Log P: 2.4515963
• Molar Refractivity: 106.1492 cm^3
• Polarizability: 41.262756 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.51
• LOG S: -4.1
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3