ethyl 1-(dimethylsulfamoyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase ID: 496650
• Molecular Formular: C16H30N2O5S
• Molecular Mass: 362.4848
• Monoisotopic Mass: 362.18754307
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)N(C)C)CC1CCCCO1
• InChI: InChI=1S/C16H30N2O5S/c1-4-22-15(19)16(13-14-7-5-6-12-23-14)8-10-18(11-9-16)24(20,21)17(2)3/h14H,4-13H2,1-3H3
• InChIKey: IHHOTPBFIHZQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(dimethylsulfamoyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(dimethylsulfamoyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(dimethylamino)sulfonyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5963757
• LogD (pH = 7.4): 0.596377
• Log P: 0.5963771
• Molar Refractivity: 91.9221 cm^3
• Polarizability: 37.107243 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.93
• LOG S: -3.82
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3