2-{[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 674991
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-4-26-15(2)12-18(16(26)3)22(27)25-11-7-8-17(14-25)13-21-23-19-9-5-6-10-20(19)24-21/h5-6,9-10,12,17H,4,7-8,11,13-14H2,1-3H3,(H,23,24)
• InChIKey: CLTWOXZWGVJAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-({1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0411947
• LogD (pH = 7.4): 3.2722757
• Log P: 3.2763093
• Molar Refractivity: 109.2788 cm^3
• Polarizability: 42.24739 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -4.36
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4