ethyl 4-benzyl-1-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxylate

• ChemBase ID: 749595
• Molecular Formular: C24H27NO2
• Molecular Mass: 361.47668
• Monoisotopic Mass: 361.20417911
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(CC1)CC#Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC#Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C24H27NO2/c1-2-27-23(26)24(20-22-12-7-4-8-13-22)15-18-25(19-16-24)17-9-14-21-10-5-3-6-11-21/h3-8,10-13H,2,15-20H2,1H3
• InChIKey: NGLYHUIPORQOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-benzyl-1-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-benzyl-1-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxylate
• Synonyms: ethyl 4-benzyl-1-(3-phenyl-2-propyn-1-yl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3049066
• LogD (pH = 7.4): 4.8469486
• Log P: 5.098686
• Molar Refractivity: 107.3292 cm^3
• Polarizability: 42.511173 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.4
• LOG S: -4.51
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6