N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 866196
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H26N4O3/c1-11(2)14-6-5-13(17(24)20-14)16(23)19-7-9-21-8-3-4-12(10-21)15(18)22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)
• InChIKey: NHEKFIYDWCAHOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6968975
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.256478
• LogD (pH = 7.4): -1.4937445
• Log P: -0.4488736
• Molar Refractivity: 93.7224 cm^3
• Polarizability: 35.276993 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.79
• LOG S: -2.27
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 6