N-{[1-(carbamoylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-N-ethyl-3-fluorobenzamide

• ChemBase ID: 557907
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: C(=O)(N(CC1=CCN(CC(=O)N)CC1)CC)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)F)CC1=CCN(CC1)CC(=O)N
• InChI: InChI=1S/C17H22FN3O2/c1-2-21(17(23)14-4-3-5-15(18)10-14)11-13-6-8-20(9-7-13)12-16(19)22/h3-6,10H,2,7-9,11-12H2,1H3,(H2,19,22)
• InChIKey: OVYGWVURXHLYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(carbamoylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-N-ethyl-3-fluorobenzamide
• IUPAC Traditional name: N-{[1-(carbamoylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}-N-ethyl-3-fluorobenzamide
• Synonyms: N-{[1-(2-amino-2-oxoethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-N-ethyl-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.878107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.570949
• LogD (pH = 7.4): 0.6580673
• Log P: 0.7574774
• Molar Refractivity: 88.6897 cm^3
• Polarizability: 33.021133 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.64
• LOG S: -2.07
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6