N-{[1-(2-ethoxyethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-3-fluoro-4-methylbenzamide

• ChemBase ID: 504900
• Molecular Formular: C18H25FN2O2
• Molecular Mass: 320.4017032
• Monoisotopic Mass: 320.19000627
• SMILES: C(=O)(c1cc(c(cc1)C)F)NCC1=CCN(CC1)CCOCC
• Canonical SMILES: CCOCCN1CCC(=CC1)CNC(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C18H25FN2O2/c1-3-23-11-10-21-8-6-15(7-9-21)13-20-18(22)16-5-4-14(2)17(19)12-16/h4-6,12H,3,7-11,13H2,1-2H3,(H,20,22)
• InChIKey: GOCOQAXLJJEHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.63806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.446521
• LogD (pH = 7.4): 1.3203391
• Log P: 2.3292065
• Molar Refractivity: 91.9709 cm^3
• Polarizability: 34.250103 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -3.82
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7