N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propan-2-yl]-4-propylbenzamide

• ChemBase ID: 338121
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: C(=O)(NC(CC1=CCCN(C1)C)C)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)C(=O)NC(CC1=CCCN(C1)C)C
• InChI: InChI=1S/C19H28N2O/c1-4-6-16-8-10-18(11-9-16)19(22)20-15(2)13-17-7-5-12-21(3)14-17/h7-11,15H,4-6,12-14H2,1-3H3,(H,20,22)
• InChIKey: PLAAMSWSEOQSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propan-2-yl]-4-propylbenzamide
• IUPAC Traditional name: N-[1-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)propan-2-yl]-4-propylbenzamide
• Synonyms: N-[1-methyl-2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]-4-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.297155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3844996
• LogD (pH = 7.4): 2.0602615
• Log P: 3.4710457
• Molar Refractivity: 94.3382 cm^3
• Polarizability: 35.76031 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.02
• LOG S: -4.82
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6