4-methyl-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase ID: 734330
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1cc(N2C(=O)CCC2)ccc1C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1cc(ccc1C)N1CCCC1=O
• InChI: InChI=1S/C18H23N3O2/c1-13-7-10-20(11-8-13)18(23)19-16-12-15(6-5-14(16)2)21-9-3-4-17(21)22/h5-7,12H,3-4,8-11H2,1-2H3,(H,19,23)
• InChIKey: RONIUCNWTWEBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC Traditional name: 4-methyl-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• Synonyms: 4-methyl-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-3,6-dihydropyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.253513
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0546768
• LogD (pH = 7.4): 2.0546763
• Log P: 2.0546768
• Molar Refractivity: 92.6931 cm^3
• Polarizability: 34.17814 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.25
• LOG S: -3.41
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2