N-(2-{1-[(4-methylphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)morpholine-4-carboxamide

• ChemBase ID: 726488
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(N1CCOCC1)NCCC1=CCCN(C1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(N1CCOCC1)NCCC1=CCCN(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O2/c1-17-4-6-19(7-5-17)16-22-10-2-3-18(15-22)8-9-21-20(24)23-11-13-25-14-12-23/h3-7H,2,8-16H2,1H3,(H,21,24)
• InChIKey: OCBHUXBBORSTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(4-methylphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)morpholine-4-carboxamide
• IUPAC Traditional name: N-(2-{1-[(4-methylphenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)morpholine-4-carboxamide
• Synonyms: N-{2-[1-(4-methylbenzyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1530902
• LogD (pH = 7.4): 0.52405053
• Log P: 1.9309381
• Molar Refractivity: 102.2041 cm^3
• Polarizability: 38.89475 Å^3
• Polar Surface Area: 44.81 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: 2.8
• LOG S: -4.09
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5