ethyl 1-cyclobutyl-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 629375
• Molecular Formular: C21H31NO2
• Molecular Mass: 329.47634
• Monoisotopic Mass: 329.23547924
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C1CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C1CCC1
• InChI: InChI=1S/C21H31NO2/c1-2-24-20(23)21(13-7-10-18-8-4-3-5-9-18)14-16-22(17-15-21)19-11-6-12-19/h3-5,8-9,19H,2,6-7,10-17H2,1H3
• InChIKey: ZKCFXDUTZAQVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-cyclobutyl-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-cyclobutyl-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-cyclobutyl-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5837927
• LogD (pH = 7.4): 3.242332
• Log P: 4.69964
• Molar Refractivity: 98.0989 cm^3
• Polarizability: 38.72332 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: 4.42
• LOG S: -4.27
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6