N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2-phenylbutanamide

• ChemBase ID: 463399
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: C(=O)(NCC1=CCN(CC1)C)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1ccccc1)C(=O)NCC1=CCN(CC1)C
• InChI: InChI=1S/C17H24N2O/c1-3-16(15-7-5-4-6-8-15)17(20)18-13-14-9-11-19(2)12-10-14/h4-9,16H,3,10-13H2,1-2H3,(H,18,20)
• InChIKey: YGFVJXQCIGJDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2-phenylbutanamide
• IUPAC Traditional name: N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-2-phenylbutanamide
• Synonyms: N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.927509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60267913
• LogD (pH = 7.4): 1.1344378
• Log P: 2.330971
• Molar Refractivity: 84.1481 cm^3
• Polarizability: 32.37162 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.75
• LOG S: -2.68
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5