4-methyl-2-[1-(1-methyl-1H-indole-6-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 682863
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cc3n(ccc3cc2)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C23H24N4O/c1-15-4-3-5-19-21(15)25-22(24-19)17-9-12-27(13-10-17)23(28)18-7-6-16-8-11-26(2)20(16)14-18/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,24,25)
• InChIKey: PQERINJPBCOHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[1-(1-methyl-1H-indole-6-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-[1-(1-methylindole-6-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• Synonyms: 4-methyl-2-{1-[(1-methyl-1H-indol-6-yl)carbonyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4306762
• LogD (pH = 7.4): 3.7789
• Log P: 3.7861228
• Molar Refractivity: 111.1016 cm^3
• Polarizability: 44.343395 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.01
• LOG S: -5.6
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2