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

• ChemBase ID: 618407
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2cn(c(c2)C#N)CC)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5/c1-2-25-13-15(10-17(25)11-21)12-24-9-5-6-16(14-24)20-22-18-7-3-4-8-19(18)23-20/h3-4,7-8,10,13,16H,2,5-6,9,12,14H2,1H3,(H,22,23)
• InChIKey: SWNOKUCASDONBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.8683846
• Log P: 3.1860406
• Molar Refractivity: 99.5973 cm^3
• Polarizability: 39.18137 Å^3
• Polar Surface Area: 60.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.281987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.052754518

供应商提供(Chembridge)

• Log P: 2.72
• LOG S: -3.21
• Polar Surface Area: 60.64 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1