2-{2-[1-(1H-indole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 860258
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5O2/c20-17(25)12-23-9-7-21-18(23)14-5-3-8-24(11-14)19(26)16-10-13-4-1-2-6-15(13)22-16/h1-2,4,6-7,9-10,14,22H,3,5,8,11-12H2,(H2,20,25)
• InChIKey: BGMDHSZOJZPZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.328888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.014558168
• LogD (pH = 7.4): 0.59029156
• Log P: 0.61492246
• Molar Refractivity: 97.735 cm^3
• Polarizability: 38.14507 Å^3
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.13
• LOG S: -2.11
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 4