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

• ChemBase ID: 400230
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(CC=C(CNC(=O)C)CC1)CCCOc1ccccc1
• Canonical SMILES: CC(=O)NCC1=CCN(CC1)CCCOc1ccccc1
• InChI: InChI=1S/C17H24N2O2/c1-15(20)18-14-16-8-11-19(12-9-16)10-5-13-21-17-6-3-2-4-7-17/h2-4,6-8H,5,9-14H2,1H3,(H,18,20)
• InChIKey: IMSZZXCSSNNWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.796097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.624595
• LogD (pH = 7.4): 0.13372082
• Log P: 1.2130857
• Molar Refractivity: 85.6683 cm^3
• Polarizability: 33.030827 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -2.57
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7