2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 475101
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H20N4O2/c1-22-10-8-20-18(22)17(24)14-6-4-9-23(12-14)19(25)16-11-13-5-2-3-7-15(13)21-16/h2-3,5,7-8,10-11,14,21H,4,6,9,12H2,1H3
• InChIKey: QQGMBWDUHNHIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 2-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1H-indole
• Synonyms: [1-(1H-indol-2-ylcarbonyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.328997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7398183
• LogD (pH = 7.4): 1.7557966
• Log P: 1.7560095
• Molar Refractivity: 95.2675 cm^3
• Polarizability: 36.921238 Å^3
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -4.47
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3