2-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 670314
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-28-16-8-9-17-15(11-16)12-20(23-17)22(27)26-10-4-5-14(13-26)21-24-18-6-2-3-7-19(18)25-21/h2-3,6-9,11-12,14,23H,4-5,10,13H2,1H3,(H,24,25)
• InChIKey: DVXQMSYSXKHBKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.679177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7686844
• LogD (pH = 7.4): 2.9640136
• Log P: 2.9672627
• Molar Refractivity: 107.3504 cm^3
• Polarizability: 43.30531 Å^3
• Polar Surface Area: 74.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -4.53
• Polar Surface Area: 74.01 Å^2
• Rotatable Bonds: 3