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

• ChemBase ID: 409471
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2c3ccn(c3ccc2)C)CCC1
• Canonical SMILES: O=C(c1cccc2c1ccn2C)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H22N4O/c1-25-13-11-16-17(7-4-10-20(16)25)22(27)26-12-5-6-15(14-26)21-23-18-8-2-3-9-19(18)24-21/h2-4,7-11,13,15H,5-6,12,14H2,1H3,(H,23,24)
• InChIKey: JJLMCFBBFZCTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2300305
• LogD (pH = 7.4): 3.4253619
• Log P: 3.428609
• Molar Refractivity: 105.9064 cm^3
• Polarizability: 42.57991 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: 2.59
• LOG S: -5.13
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2