ethyl 1-[(1,1-dioxo-1λ6-thiolan-3-yl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase ID: 538153
• Molecular Formular: C21H30N2O6S
• Molecular Mass: 438.5377
• Monoisotopic Mass: 438.18245769
• SMILES: S1(=O)(=O)CC(NC(=O)N2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H30N2O6S/c1-2-28-19(24)21(11-14-29-18-6-4-3-5-7-18)9-12-23(13-10-21)20(25)22-17-8-15-30(26,27)16-17/h3-7,17H,2,8-16H2,1H3,(H,22,25)
• InChIKey: LNDUJFDXOAOCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-{[(1,1-dioxidotetrahydro-3-thienyl)amino]carbonyl}-4-(2-phenoxyethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 1.52
• LOG S: -4.22

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.545698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56114626
• LogD (pH = 7.4): 0.56114656
• Log P: 0.56114656
• Molar Refractivity: 111.5739 cm^3
• Polarizability: 44.53224 Å^3
• Polar Surface Area: 102.01 Å^2