N-{[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-3-methoxybenzamide

• ChemBase ID: 759418
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C(=O)(NCC1=CCCN(C1)CC(=O)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCC1=CCCN(C1)CC(=O)N
• InChI: InChI=1S/C16H21N3O3/c1-22-14-6-2-5-13(8-14)16(21)18-9-12-4-3-7-19(10-12)11-15(17)20/h2,4-6,8H,3,7,9-11H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: KDMLLDRIFSXYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.584594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4110985
• LogD (pH = 7.4): -0.21431813
• Log P: -0.12337981
• Molar Refractivity: 85.2912 cm^3
• Polarizability: 32.186214 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: 0.34
• LOG S: -3.02
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6