ethyl 3-benzyl-1-(1,4-dithiepan-6-yl)piperidine-3-carboxylate

• ChemBase ID: 670663
• Molecular Formular: C20H29NO2S2
• Molecular Mass: 379.57976
• Monoisotopic Mass: 379.16397117
• SMILES: C1(C(=O)OCC)(CN(C2CSCCSC2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CSCCSC1)Cc1ccccc1
• InChI: InChI=1S/C20H29NO2S2/c1-2-23-19(22)20(13-17-7-4-3-5-8-17)9-6-10-21(16-20)18-14-24-11-12-25-15-18/h3-5,7-8,18H,2,6,9-16H2,1H3
• InChIKey: LTPMXWOFZNRGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-(1,4-dithiepan-6-yl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-(1,4-dithiepan-6-yl)piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-(1,4-dithiepan-6-yl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Log P: 4.0098863
• Molar Refractivity: 109.2901 cm^3
• Polarizability: 43.071674 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.67098725
• LogD (pH = 7.4): 2.0724947

供应商提供(Chembridge)

• Log P: 4.69
• LOG S: -3.5
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0