2-[(1-acetylpiperidin-4-yl)oxy]-N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methoxybenzamide

• ChemBase ID: 676388
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H32N2O4/c1-16(27)26-11-8-20(9-12-26)30-23-6-5-21(29-2)15-22(23)24(28)25-10-7-19-14-17-3-4-18(19)13-17/h3-6,15,17-20H,7-14H2,1-2H3,(H,25,28)/t17-,18+,19-/m1/s1
• InChIKey: POTLFTHTDKOOMH-CEXWTWQISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7706401
• LogD (pH = 7.4): 1.7706401
• Log P: 1.7706403
• Molar Refractivity: 116.9154 cm^3
• Polarizability: 44.608665 Å^3
• Polar Surface Area: 67.87 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: 2.13
• LOG S: -4.86
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6