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

• ChemBase ID: 375016
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C23H24N4O/c1-14-6-5-9-19-20(14)26-22(25-19)16-10-12-27(13-11-16)23(28)21-15(2)17-7-3-4-8-18(17)24-21/h3-9,16,24H,10-13H2,1-2H3,(H,25,26)
• InChIKey: JUSNULNEZWLETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.241543
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6404228
• LogD (pH = 7.4): 3.988646
• Log P: 3.9958692
• Molar Refractivity: 111.1236 cm^3
• Polarizability: 44.352215 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.7
• LOG S: -5.33
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2