N-[1-({1-[(2E)-but-2-en-1-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)piperidin-4-yl]-2-methoxyacetamide

• ChemBase ID: 609541
• Molecular Formular: C18H31N3O2
• Molecular Mass: 321.45764
• Monoisotopic Mass: 321.24162725
• SMILES: C1(=CCCN(C1)C/C=C/C)CN1CCC(NC(=O)COC)CC1
• Canonical SMILES: COCC(=O)NC1CCN(CC1)CC1=CCCN(C1)C/C=C/C
• InChI: InChI=1S/C18H31N3O2/c1-3-4-9-20-10-5-6-16(13-20)14-21-11-7-17(8-12-21)19-18(22)15-23-2/h3-4,6,17H,5,7-15H2,1-2H3,(H,19,22)/b4-3+
• InChIKey: PUNQBLJJDUUJKA-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({1-[(2E)-but-2-en-1-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)piperidin-4-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[1-({1-[(2E)-but-2-en-1-yl]-5,6-dihydro-2H-pyridin-3-yl}methyl)piperidin-4-yl]-2-methoxyacetamide
• Synonyms: N-[1-({1-[(2E)-but-2-en-1-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)piperidin-4-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.452957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9833949
• LogD (pH = 7.4): -1.211735
• Log P: 0.47964573
• Molar Refractivity: 96.9914 cm^3
• Polarizability: 36.896484 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -2.93
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7