1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-(2-phenylethyl)piperidine

• ChemBase ID: 657023
• Molecular Formular: C22H30N2O
• Molecular Mass: 338.4864
• Monoisotopic Mass: 338.23581359
• SMILES: c1(C(=O)N2CC(CCc3ccccc3)CCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C22H30N2O/c1-22(2,3)24-15-13-20(17-24)21(25)23-14-7-10-19(16-23)12-11-18-8-5-4-6-9-18/h4-6,8-9,13,15,17,19H,7,10-12,14,16H2,1-3H3
• InChIKey: KHXCJWZSFPNABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8670382
• LogD (pH = 7.4): 4.8670382
• Log P: 4.8670382
• Molar Refractivity: 104.3015 cm^3
• Polarizability: 39.857105 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 4.13
• LOG S: -5.2
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 5