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

• ChemBase ID: 578126
• Molecular Formular: C21H33NO2S
• Molecular Mass: 363.55722
• Monoisotopic Mass: 363.2232003
• SMILES: C1(C(=O)OCC)(CCN(CC1)CCCSC)CCCc1ccccc1
• Canonical SMILES: CSCCCN1CCC(CC1)(CCCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C21H33NO2S/c1-3-24-20(23)21(12-7-11-19-9-5-4-6-10-19)13-16-22(17-14-21)15-8-18-25-2/h4-6,9-10H,3,7-8,11-18H2,1-2H3
• InChIKey: JMCMLLPRVWJJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6439644
• LogD (pH = 7.4): 3.276595
• Log P: 4.797743
• Molar Refractivity: 108.124 cm^3
• Polarizability: 42.512447 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.75
• LOG S: -4.74
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8