N-[(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}piperidin-4-yl)methyl]acetamide

• ChemBase ID: 792609
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: C(=O)(N1CCC(CNC(=O)C)CC1)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C(N1CCC(CC1)CNC(=O)C)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H26N2O2/c1-12(20)18-11-13-4-6-19(7-5-13)17(21)10-16-9-14-2-3-15(16)8-14/h2-3,13-16H,4-11H2,1H3,(H,18,20)/t14-,15+,16+/m1/s1
• InChIKey: PHJSFSUWBMSEBB-PMPSAXMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}piperidin-4-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}piperidin-4-yl)methyl]acetamide
• Synonyms: N-[(1-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-4-piperidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7998705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51361334
• LogD (pH = 7.4): 0.5136146
• Log P: 0.5136146
• Molar Refractivity: 83.4908 cm^3
• Polarizability: 32.03101 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.28
• LOG S: -2.41
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4