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

• ChemBase ID: 652017
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCC[C@H]2[C@H]3C=C[C@H](C3)C2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H32N2O4/c1-29-16-23(27)26-12-9-22(10-13-26)30-21-6-4-18(5-7-21)24(28)25-11-8-20-15-17-2-3-19(20)14-17/h2-7,17,19-20,22H,8-16H2,1H3,(H,25,28)/t17-,19+,20-/m1/s1
• InChIKey: OBTVTPMMMVMATK-YZGWKJHDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.064197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7541897
• LogD (pH = 7.4): 1.75419
• Log P: 1.75419
• Molar Refractivity: 116.9056 cm^3
• Polarizability: 44.62277 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -4.75
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7