4-(1-benzyl-1H-imidazol-2-yl)-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine

• ChemBase ID: 340066
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ccccc3)CC2)c([nH]cc1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-16-19(7-10-22-16)21(26)24-12-8-18(9-13-24)20-23-11-14-25(20)15-17-5-3-2-4-6-17/h2-7,10-11,14,18,22H,8-9,12-13,15H2,1H3
• InChIKey: FXWSHRKJMCEFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-1H-imidazol-2-yl)-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine
• IUPAC Traditional name: 4-(1-benzylimidazol-2-yl)-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.111849
• LogD (pH = 7.4): 2.7449923
• Log P: 2.7731297
• Molar Refractivity: 103.5393 cm^3
• Polarizability: 38.87818 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.35
• LOG S: -2.89
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4