2-{2-[1-(1-methyl-1H-indole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 855951
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H23N5O2/c1-23-12-16(15-4-2-3-5-17(15)23)20(27)24-9-6-14(7-10-24)19-22-8-11-25(19)13-18(21)26/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3,(H2,21,26)
• InChIKey: WWWYZJVTCSUPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(1-methyl-1H-indole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(1-methylindole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(1-methyl-1H-indol-3-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.559091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11909567
• LogD (pH = 7.4): 0.73657024
• Log P: 0.76268995
• Molar Refractivity: 102.9082 cm^3
• Polarizability: 39.905636 Å^3
• Polar Surface Area: 86.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.41
• LOG S: -2.82
• Polar Surface Area: 86.15 Å^2
• Rotatable Bonds: 4