1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 714402
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C22H26N4O/c1-16-15-20(17(2)26(16)19-7-5-4-6-8-19)22(27)25-12-9-18(10-13-25)21-23-11-14-24(21)3/h4-8,11,14-15,18H,9-10,12-13H2,1-3H3
• InChIKey: SMCRCBYUHNYVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-(1-methylimidazol-2-yl)piperidine
• Synonyms: 1-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.433962
• LogD (pH = 7.4): 3.097219
• Log P: 3.1298525
• Molar Refractivity: 119.07 cm^3
• Polarizability: 41.325977 Å^3
• Polar Surface Area: 43.06 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: 2.36
• LOG S: -3.86
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 3