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

• ChemBase ID: 351090
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C23H24N4O/c1-14-7-5-11-19-20(14)26-22(25-19)16-8-6-12-27(13-16)23(28)21-15(2)17-9-3-4-10-18(17)24-21/h3-5,7,9-11,16,24H,6,8,12-13H2,1-2H3,(H,25,26)
• InChIKey: DBRATPHQEGEMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.215409
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8100471
• LogD (pH = 7.4): 4.1449704
• Log P: 4.151777
• Molar Refractivity: 110.9696 cm^3
• Polarizability: 44.352135 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: 2.75
• LOG S: -5.37
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2