N-(1H-1,3-benzodiazol-2-yl)-2-(1,2,3,6-tetrahydropyridin-1-yl)acetamide

• ChemBase ID: 691310
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN1CC=CCC1
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CN1CCC=CC1
• InChI: InChI=1S/C14H16N4O/c19-13(10-18-8-4-1-5-9-18)17-14-15-11-6-2-3-7-12(11)16-14/h1-4,6-7H,5,8-10H2,(H2,15,16,17,19)
• InChIKey: GHWZBRUBCLVDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-(1,2,3,6-tetrahydropyridin-1-yl)acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-(3,6-dihydro-2H-pyridin-1-yl)acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-(3,6-dihydropyridin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.554061
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44315362
• LogD (pH = 7.4): 1.6254362
• Log P: 1.7173148
• Molar Refractivity: 75.8384 cm^3
• Polarizability: 29.303722 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.18
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3