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

• ChemBase ID: 605477
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1(CC=C(CNC(=O)c2cc(OC)ccc2)CC1)C1C=CCCC1
• Canonical SMILES: COc1cccc(c1)C(=O)NCC1=CCN(CC1)C1CCCC=C1
• InChI: InChI=1S/C20H26N2O2/c1-24-19-9-5-6-17(14-19)20(23)21-15-16-10-12-22(13-11-16)18-7-3-2-4-8-18/h3,5-7,9-10,14,18H,2,4,8,11-13,15H2,1H3,(H,21,23)
• InChIKey: MIILZKKBXJDJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.61539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30483896
• LogD (pH = 7.4): 1.3611258
• Log P: 2.7988358
• Molar Refractivity: 99.3612 cm^3
• Polarizability: 37.36792 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -4.09
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5