N-[2-(1-{[(5-methylpyridin-2-yl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide

• ChemBase ID: 431855
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(CC(=O)Nc2ncc(cc2)C)CC(=CCC1)CCNC(=O)C
• Canonical SMILES: O=C(Nc1ccc(cn1)C)CN1CCC=C(C1)CCNC(=O)C
• InChI: InChI=1S/C17H24N4O2/c1-13-5-6-16(19-10-13)20-17(23)12-21-9-3-4-15(11-21)7-8-18-14(2)22/h4-6,10H,3,7-9,11-12H2,1-2H3,(H,18,22)(H,19,20,23)
• InChIKey: CIRQJABBAKTSJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 34.418922 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.94794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5584919
• LogD (pH = 7.4): 0.5325083
• Log P: 0.6002292
• Molar Refractivity: 92.5654 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.09