ethyl 4-(2-phenoxyethyl)-1-(thian-4-yl)piperidine-4-carboxylate

• ChemBase ID: 490924
• Molecular Formular: C21H31NO3S
• Molecular Mass: 377.54074
• Monoisotopic Mass: 377.20246486
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCOc1ccccc1)C1CCSCC1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H31NO3S/c1-2-24-20(23)21(12-15-25-19-6-4-3-5-7-19)10-13-22(14-11-21)18-8-16-26-17-9-18/h3-7,18H,2,8-17H2,1H3
• InChIKey: OYGVKJAANLHXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-phenoxyethyl)-1-(thian-4-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(2-phenoxyethyl)-1-(thian-4-yl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(2-phenoxyethyl)-1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24700882
• LogD (pH = 7.4): 1.763759
• Log P: 3.5166984
• Molar Refractivity: 107.6314 cm^3
• Polarizability: 42.52418 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -3.76
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6