1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase ID: 416432
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(C(=O)N1CC(c2n(ccn2)Cc2ccccc2)CCC1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-24-12-6-10-19(24)20(27)22(28)26-13-5-9-18(16-26)21-23-11-14-25(21)15-17-7-3-2-4-8-17/h2-4,6-8,10-12,14,18H,5,9,13,15-16H2,1H3
• InChIKey: WLSWTZBTJLJBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• Synonyms: 2-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.085469
• LogD (pH = 7.4): 2.7062786
• Log P: 2.732812
• Molar Refractivity: 107.9513 cm^3
• Polarizability: 40.98297 Å^3
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.96
• LOG S: -2.76
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 5