1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(piperidine-1-carbonyl)piperidine

• ChemBase ID: 835440
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: c1(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-20(2,3)23-14-9-17(15-23)19(25)22-12-7-16(8-13-22)18(24)21-10-5-4-6-11-21/h9,14-16H,4-8,10-13H2,1-3H3
• InChIKey: GRWGPPCWBAOKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1926436
• LogD (pH = 7.4): 2.1926444
• Log P: 2.1926444
• Molar Refractivity: 100.5304 cm^3
• Polarizability: 38.1667 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.66
• LOG S: -3.14
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3