ethyl 4-(3-phenylpropyl)-1-(thiolan-3-yl)piperidine-4-carboxylate

• ChemBase ID: 449060
• Molecular Formular: C21H31NO2S
• Molecular Mass: 361.54134
• Monoisotopic Mass: 361.20755024
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C1CCSC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C1CSCC1
• InChI: InChI=1S/C21H31NO2S/c1-2-24-20(23)21(11-6-9-18-7-4-3-5-8-18)12-14-22(15-13-21)19-10-16-25-17-19/h3-5,7-8,19H,2,6,9-17H2,1H3
• InChIKey: VINANCUAJXIRCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-phenylpropyl)-1-(thiolan-3-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(3-phenylpropyl)-1-(thiolan-3-yl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(3-phenylpropyl)-1-(tetrahydro-3-thienyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3763044
• LogD (pH = 7.4): 3.0706751
• Log P: 4.4262996
• Molar Refractivity: 106.0284 cm^3
• Polarizability: 41.780075 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.09
• LOG S: -4.58
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6