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

• ChemBase ID: 584941
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)Cc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c21-18(26)13-25-9-7-22-20(25)14-4-3-8-24(12-14)19(27)10-15-11-23-17-6-2-1-5-16(15)17/h1-2,5-7,9,11,14,23H,3-4,8,10,12-13H2,(H2,21,26)
• InChIKey: ZLSYELJFHUMIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.530876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.045603916
• LogD (pH = 7.4): 0.65046006
• Log P: 0.67508674
• Molar Refractivity: 101.9089 cm^3
• Polarizability: 40.193214 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: 0.24
• LOG S: -3.38
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 5