N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase ID: 450986
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)Cn2c(=O)cccc2)CC1
• Canonical SMILES: O=C(Cn1ccccc1=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O2/c26-19(14-25-12-4-3-7-20(25)27)22-13-15-8-10-16(11-9-15)21-23-17-5-1-2-6-18(17)24-21/h1-7,12,15-16H,8-11,13-14H2,(H,22,26)(H,23,24)
• InChIKey: JQUOQBRZHBSRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC Traditional name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-(2-oxopyridin-1-yl)acetamide
• Synonyms: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-2-(2-oxopyridin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.403691
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4879951
• LogD (pH = 7.4): 2.0607786
• Log P: 2.078197
• Molar Refractivity: 104.4959 cm^3
• Polarizability: 40.82387 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -3.18
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 5