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

• ChemBase ID: 764297
• Molecular Formular: C21H31NO3S
• Molecular Mass: 377.54074
• Monoisotopic Mass: 377.20246486
• SMILES: N1(C(=O)CCSC)CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)(CCCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C21H31NO3S/c1-3-25-20(24)21(12-7-10-18-8-5-4-6-9-18)13-15-22(16-14-21)19(23)11-17-26-2/h4-6,8-9H,3,7,10-17H2,1-2H3
• InChIKey: BNPZQXJELRVKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.074544
• LogD (pH = 7.4): 4.074544
• Log P: 4.074544
• Molar Refractivity: 107.6391 cm^3
• Polarizability: 42.179337 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.65
• LOG S: -4.72
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7