N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]-4-(piperidin-1-yl)benzamide

• ChemBase ID: 781298
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2ccc(N3CCCCC3)cc2)[C@@H](C1)OC
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C17H24N2O4S/c1-23-16-12-24(21,22)11-15(16)18-17(20)13-5-7-14(8-6-13)19-9-3-2-4-10-19/h5-8,15-16H,2-4,9-12H2,1H3,(H,18,20)/t15-,16-/m1/s1
• InChIKey: ZUZFRJWYBZBSGI-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-4-(piperidin-1-yl)benzamide
• IUPAC Traditional name: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-4-(piperidin-1-yl)benzamide
• Synonyms: N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]-4-piperidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.739403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.72347367
• LogD (pH = 7.4): 0.7386901
• Log P: 0.7388876
• Molar Refractivity: 92.5894 cm^3
• Polarizability: 36.168056 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.51
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4