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

• ChemBase ID: 866237
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2cn(c(c2)C#N)CC)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H25N5/c1-2-26-15-17(10-18(26)12-22)14-25-9-5-6-16(13-25)11-21-23-19-7-3-4-8-20(19)24-21/h3-4,7-8,10,15-16H,2,5-6,9,11,13-14H2,1H3,(H,23,24)
• InChIKey: SNHKKADMNROIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.517538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3166539
• LogD (pH = 7.4): 1.8133047
• Log P: 3.2966883
• Molar Refractivity: 104.2494 cm^3
• Polarizability: 41.02785 Å^3
• Polar Surface Area: 60.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -3.46
• Polar Surface Area: 60.64 Å^2
• Rotatable Bonds: 5