1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine

• ChemBase ID: 599534
• Molecular Formular: C22H29FN2O
• Molecular Mass: 356.4768632
• Monoisotopic Mass: 356.22639178
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C22H29FN2O/c1-22(2,3)25-14-12-19(16-25)21(26)24-13-4-5-18(15-24)7-6-17-8-10-20(23)11-9-17/h8-12,14,16,18H,4-7,13,15H2,1-3H3
• InChIKey: DRPLKLPIOUAVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• IUPAC Traditional name: 1-(1-tert-butylpyrrole-3-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• Synonyms: 1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-[2-(4-fluorophenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0097404
• LogD (pH = 7.4): 5.0097404
• Log P: 5.0097404
• Molar Refractivity: 104.5179 cm^3
• Polarizability: 39.484768 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 4.18
• LOG S: -5.37
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 5