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

• ChemBase ID: 489277
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cn(cc2)C(C)(C)C)CCC1
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H28N4O/c1-15-7-5-9-18-19(15)24-20(23-18)16-8-6-11-25(13-16)21(27)17-10-12-26(14-17)22(2,3)4/h5,7,9-10,12,14,16H,6,8,11,13H2,1-4H3,(H,23,24)
• InChIKey: HVDVIKXAFNAXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}-4-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6353824
• LogD (pH = 7.4): 3.9703062
• Log P: 3.977112
• Molar Refractivity: 108.4255 cm^3
• Polarizability: 42.326324 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.95
• LOG S: -4.38
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3