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

• ChemBase ID: 564900
• Molecular Formular: C15H20ClN3O2
• Molecular Mass: 309.7912
• Monoisotopic Mass: 309.12440458
• SMILES: N1(Cc2cnc(Cl)cc2)CC=C(CNC(=O)COC)CC1
• Canonical SMILES: COCC(=O)NCC1=CCN(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C15H20ClN3O2/c1-21-11-15(20)18-8-12-4-6-19(7-5-12)10-13-2-3-14(16)17-9-13/h2-4,9H,5-8,10-11H2,1H3,(H,18,20)
• InChIKey: GMUAWRRBRUEEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.833613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73993915
• LogD (pH = 7.4): 0.5485934
• Log P: 0.6659773
• Molar Refractivity: 85.0259 cm^3
• Polarizability: 32.24483 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -1.84
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6