2-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase ID: 611684
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H22N4O/c1-14-3-2-4-19-20(14)25-21(24-19)15-8-11-26(12-9-15)22(27)17-5-6-18-16(13-17)7-10-23-18/h2-7,10,13,15,23H,8-9,11-12H2,1H3,(H,24,25)
• InChIKey: CRLKLZWIAVREOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• Synonyms: 2-[1-(1H-indol-5-ylcarbonyl)-4-piperidinyl]-4-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265027
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2070003
• LogD (pH = 7.4): 3.555224
• Log P: 3.5624466
• Molar Refractivity: 106.2049 cm^3
• Polarizability: 42.578358 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: 2.61
• LOG S: -5.15
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2