3,3-diphenyl-1-(1H-pyrrole-3-carbonyl)piperidine

• ChemBase ID: 680647
• Molecular Formular: C22H22N2O
• Molecular Mass: 330.42288
• Monoisotopic Mass: 330.17321333
• SMILES: N1(C(=O)c2c[nH]cc2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]cc1)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N2O/c25-21(18-12-14-23-16-18)24-15-7-13-22(17-24,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-12,14,16,23H,7,13,15,17H2
• InChIKey: RFPCEIMKCPXMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diphenyl-1-(1H-pyrrole-3-carbonyl)piperidine
• IUPAC Traditional name: 3,3-diphenyl-1-(1H-pyrrole-3-carbonyl)piperidine
• Synonyms: 3,3-diphenyl-1-(1H-pyrrol-3-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.706024
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.21207
• LogD (pH = 7.4): 4.21207
• Log P: 4.21207
• Molar Refractivity: 111.3847 cm^3
• Polarizability: 38.56663 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.0
• LOG S: -4.82
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3