N-benzyl-4-(3-carbamoylpiperidin-1-yl)-N-ethylpyridine-2-carboxamide

• ChemBase ID: 767311
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C(=O)(c1cc(N2CC(C(=O)N)CCC2)ccn1)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1nccc(c1)N1CCCC(C1)C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-2-24(14-16-7-4-3-5-8-16)21(27)19-13-18(10-11-23-19)25-12-6-9-17(15-25)20(22)26/h3-5,7-8,10-11,13,17H,2,6,9,12,14-15H2,1H3,(H2,22,26)
• InChIKey: CJXJRWGIIZXODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(3-carbamoylpiperidin-1-yl)-N-ethylpyridine-2-carboxamide
• IUPAC Traditional name: N-benzyl-4-(3-carbamoylpiperidin-1-yl)-N-ethylpyridine-2-carboxamide
• Synonyms: 4-[3-(aminocarbonyl)-1-piperidinyl]-N-benzyl-N-ethyl-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.55256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9938867
• LogD (pH = 7.4): 2.0500476
• Log P: 2.0508165
• Molar Refractivity: 106.2408 cm^3
• Polarizability: 40.048824 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.08
• LOG S: -2.79
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 6