N-benzyl-2-(4-{4-[(1,1-dioxo-1λ6-thiolan-3-yl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase ID: 360396
• Molecular Formular: C24H31N3O3S
• Molecular Mass: 441.58624
• Monoisotopic Mass: 441.20861287
• SMILES: S1(=O)(=O)CC(NC2CCN(c3ccc(CC(=O)NCc4ccccc4)cc3)CC2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NC1CCS(=O)(=O)C1)NCc1ccccc1
• InChI: InChI=1S/C24H31N3O3S/c28-24(25-17-20-4-2-1-3-5-20)16-19-6-8-23(9-7-19)27-13-10-21(11-14-27)26-22-12-15-31(29,30)18-22/h1-9,21-22,26H,10-18H2,(H,25,28)
• InChIKey: KEIYKIBZQPFMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(4-{4-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC Traditional name: N-benzyl-2-(4-{4-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]piperidin-1-yl}phenyl)acetamide
• Synonyms: N-benzyl-2-(4-{4-[(1,1-dioxidotetrahydro-3-thienyl)amino]-1-piperidinyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.764981
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6799223
• LogD (pH = 7.4): -0.093951486
• Log P: 1.2840863
• Molar Refractivity: 123.8331 cm^3
• Polarizability: 48.606148 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -4.35
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7