ethyl 1-[2-(methylsulfanyl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 550550
• Molecular Formular: C20H29NO3S
• Molecular Mass: 363.51416
• Monoisotopic Mass: 363.18681479
• SMILES: N1(C(=O)CSC)CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)(CCCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C20H29NO3S/c1-3-24-19(23)20(11-7-10-17-8-5-4-6-9-17)12-14-21(15-13-20)18(22)16-25-2/h4-6,8-9H,3,7,10-16H2,1-2H3
• InChIKey: IXTAXLSSWQGCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(methylsulfanyl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(methylsulfanyl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(methylthio)acetyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6299753
• LogD (pH = 7.4): 3.6299753
• Log P: 3.6299753
• Molar Refractivity: 103.0381 cm^3
• Polarizability: 40.340652 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -4.69
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6