N-{2-[1-(1-carbamoylethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-3-cyanobenzamide

• ChemBase ID: 759408
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(C(=O)N)C)CC(=CCC1)CCNC(=O)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCCC1=CCCN(C1)C(C(=O)N)C
• InChI: InChI=1S/C18H22N4O2/c1-13(17(20)23)22-9-3-5-14(12-22)7-8-21-18(24)16-6-2-4-15(10-16)11-19/h2,4-6,10,13H,3,7-9,12H2,1H3,(H2,20,23)(H,21,24)
• InChIKey: PSVJGEYGSYJAEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(1-carbamoylethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-3-cyanobenzamide
• IUPAC Traditional name: N-{2-[1-(1-carbamoylethyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}-3-cyanobenzamide
• Synonyms: N-{2-[1-(2-amino-1-methyl-2-oxoethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-3-cyanobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2920327
• LogD (pH = 7.4): 0.36486757
• Log P: 0.7478131
• Molar Refractivity: 93.7985 cm^3
• Polarizability: 35.173603 Å^3
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -2.7
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 6