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

• ChemBase ID: 844019
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(N1CC(Cc2nc3c([nH]2)cccc3)CCC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-2-27-20-16(8-5-11-22-20)21(26)25-12-6-7-15(14-25)13-19-23-17-9-3-4-10-18(17)24-19/h3-5,8-11,15H,2,6-7,12-14H2,1H3,(H,23,24)
• InChIKey: HHIGSIAKXFZSEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5575666
• LogD (pH = 7.4): 2.788706
• Log P: 2.7927403
• Molar Refractivity: 103.9437 cm^3
• Polarizability: 40.859795 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.26
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5