2-(2-{1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 706399
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c1-14-17(16-6-2-3-7-18(16)24-14)11-20(28)25-9-4-5-15(12-25)21-23-8-10-26(21)13-19(22)27/h2-3,6-8,10,15,24H,4-5,9,11-13H2,1H3,(H2,22,27)
• InChIKey: LBRPJMSBQRXFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[(2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.587685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24516521
• LogD (pH = 7.4): 0.8500214
• Log P: 0.87464803
• Molar Refractivity: 107.0586 cm^3
• Polarizability: 41.955723 Å^3
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.7
• LOG S: -2.56
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 5