N-[4-(ethylcarbamoyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase ID: 705144
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1ccc(C(=O)NCC)cc1
• Canonical SMILES: CCNC(=O)c1ccc(cc1)NC(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C16H21N3O2/c1-3-17-15(20)13-4-6-14(7-5-13)18-16(21)19-10-8-12(2)9-11-19/h4-8H,3,9-11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: YZCUTUFLVTUKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(ethylcarbamoyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC Traditional name: N-[4-(ethylcarbamoyl)phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• Synonyms: N-{4-[(ethylamino)carbonyl]phenyl}-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809008
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6436001
• LogD (pH = 7.4): 1.6435987
• Log P: 1.6436003
• Molar Refractivity: 85.5014 cm^3
• Polarizability: 31.09659 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.88
• LOG S: -2.9
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3