ethyl 4-(oxan-2-ylmethyl)-1-phenylmethanesulfonylpiperidine-4-carboxylate

• ChemBase ID: 496488
• Molecular Formular: C21H31NO5S
• Molecular Mass: 409.53954
• Monoisotopic Mass: 409.1922941
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)Cc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C21H31NO5S/c1-2-26-20(23)21(16-19-10-6-7-15-27-19)11-13-22(14-12-21)28(24,25)17-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3
• InChIKey: MWVWESPNRQUDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(oxan-2-ylmethyl)-1-phenylmethanesulfonylpiperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(oxan-2-ylmethyl)-1-phenylmethanesulfonylpiperidine-4-carboxylate
• Synonyms: ethyl 1-(benzylsulfonyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4817417
• LogD (pH = 7.4): 2.4817417
• Log P: 2.4817417
• Molar Refractivity: 108.0904 cm^3
• Polarizability: 43.282837 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.03
• LOG S: -4.29
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5