3-benzoyl-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 461433
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: C(=O)(c1n(ccc1)C)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C18H20N2O2/c1-19-11-6-10-16(19)18(22)20-12-5-9-15(13-20)17(21)14-7-3-2-4-8-14/h2-4,6-8,10-11,15H,5,9,12-13H2,1H3
• InChIKey: WSDIKTFXQARFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 3-benzoyl-1-(1-methylpyrrole-2-carbonyl)piperidine
• Synonyms: {1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.389519
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4780567
• LogD (pH = 7.4): 2.4780567
• Log P: 2.4780567
• Molar Refractivity: 86.5078 cm^3
• Polarizability: 32.598625 Å^3
• Polar Surface Area: 42.31 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: 0.99
• LOG S: -2.21
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 3