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

• ChemBase ID: 579925
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)c2[nH]ccc2)CCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N4O/c23-18(16-8-3-9-19-16)22-10-4-5-13(12-22)11-17-20-14-6-1-2-7-15(14)21-17/h1-3,6-9,13,19H,4-5,10-12H2,(H,20,21)
• InChIKey: ZNRKQUPCRCZIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.822928
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9815892
• LogD (pH = 7.4): 2.21267
• Log P: 2.216704
• Molar Refractivity: 89.2116 cm^3
• Polarizability: 35.110977 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.65
• LOG S: -2.0
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3