ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidine-3-carboxylate

• ChemBase ID: 860388
• Molecular Formular: C20H27F2NO2S2
• Molecular Mass: 415.5606864
• Monoisotopic Mass: 415.14512755
• SMILES: C1(C(=O)OCC)(CN(C2CSCCSC2)CCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CSCCSC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H27F2NO2S2/c1-2-25-19(24)20(11-15-4-5-16(21)10-18(15)22)6-3-7-23(14-20)17-12-26-8-9-27-13-17/h4-5,10,17H,2-3,6-9,11-14H2,1H3
• InChIKey: ROLSIBISDSOXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2,4-difluorobenzyl)-1-(1,4-dithiepan-6-yl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2791337
• LogD (pH = 7.4): 2.9882834
• Log P: 4.29529
• Molar Refractivity: 109.7229 cm^3
• Polarizability: 42.41731 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.97
• LOG S: -3.86
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4