ethyl 1-(3,3-dimethylbutanoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 638493
• Molecular Formular: C21H30FNO3
• Molecular Mass: 363.4662032
• Monoisotopic Mass: 363.22097205
• SMILES: C1(CN(C(=O)CC(C)(C)C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CC(C)(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FNO3/c1-5-26-19(25)21(13-16-7-9-17(22)10-8-16)11-6-12-23(15-21)18(24)14-20(2,3)4/h7-10H,5-6,11-15H2,1-4H3
• InChIKey: IBBSEWMAYCWHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3,3-dimethylbutanoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3,3-dimethylbutanoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-(3,3-dimethylbutanoyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.158043
• LogD (pH = 7.4): 4.1580434
• Log P: 4.1580434
• Molar Refractivity: 99.6699 cm^3
• Polarizability: 38.860233 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.62
• LOG S: -4.14
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5