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

• ChemBase ID: 430293
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(C(=O)NCC2=CCN(CC(=O)N)CC2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCC1=CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H21N3O3/c1-22-14-5-3-2-4-13(14)16(21)18-10-12-6-8-19(9-7-12)11-15(17)20/h2-6H,7-11H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: RWCMFQNDZIZIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.150471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5825113
• LogD (pH = 7.4): -0.25461838
• Log P: -0.12337981
• Molar Refractivity: 85.2912 cm^3
• Polarizability: 32.188263 Å^3
• Polar Surface Area: 84.66 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: 0.27
• LOG S: -2.96
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6