N-(2-{1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}ethyl)acetamide

• ChemBase ID: 743374
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1c([nH]c2c1ccc(c2)C)CCN1CC=C(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1=CCN(CC1)CCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H26N4O/c1-14-3-4-17-18(13-14)22-19(21-17)8-12-23-10-6-16(7-11-23)5-9-20-15(2)24/h3-4,6,13H,5,7-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: ILFDGGTUIVDHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}ethyl)acetamide
• Synonyms: N-(2-{1-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.646479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6951371
• LogD (pH = 7.4): 0.3723717
• Log P: 1.6320693
• Molar Refractivity: 97.5964 cm^3
• Polarizability: 38.37297 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.46
• LOG S: -2.83
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6