1-ethyl-4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 594478
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2cn(c(c2)C#N)CC)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H25N5/c1-3-26-14-16(11-18(26)12-22)13-25-9-7-17(8-10-25)21-23-19-6-4-5-15(2)20(19)24-21/h4-6,11,14,17H,3,7-10,13H2,1-2H3,(H,23,24)
• InChIKey: ISBQWETXZNVVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-ethyl-4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.057397228
• LogD (pH = 7.4): 2.3673944
• Log P: 3.5435545
• Molar Refractivity: 104.7925 cm^3
• Polarizability: 40.947372 Å^3
• Polar Surface Area: 60.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -3.63
• Polar Surface Area: 60.64 Å^2
• Rotatable Bonds: 4