4-{[5-(1-acetamidoethyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzoic acid

• ChemBase ID: 381210
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: C1(=CCCN(C1)Cc1ccc(C(=O)O)cc1)C(NC(=O)C)C
• Canonical SMILES: CC(=O)NC(C1=CCCN(C1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H22N2O3/c1-12(18-13(2)20)16-4-3-9-19(11-16)10-14-5-7-15(8-6-14)17(21)22/h4-8,12H,3,9-11H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: BWCBLVJAYFPAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(1-acetamidoethyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[3-(1-acetamidoethyl)-5,6-dihydro-2H-pyridin-1-yl]methyl}benzoic acid
• Synonyms: 4-{[5-[1-(acetylamino)ethyl]-3,6-dihydropyridin-1(2H)-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.661523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4204516
• LogD (pH = 7.4): -1.4420753
• Log P: -1.4176698
• Molar Refractivity: 86.5383 cm^3
• Polarizability: 32.829376 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.11
• LOG S: -1.76
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5