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

• ChemBase ID: 449509
• Molecular Formular: C27H33N3O2
• Molecular Mass: 431.56982
• Monoisotopic Mass: 431.25727731
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C27H33N3O2/c31-27(29-14-10-23-18-20-4-5-22(23)17-20)21-6-8-25(9-7-21)32-26-11-15-30(16-12-26)19-24-3-1-2-13-28-24/h1-9,13,20,22-23,26H,10-12,14-19H2,(H,29,31)/t20-,22+,23-/m1/s1
• InChIKey: LMHLTPRXYLTHDD-AKIFATBCSA-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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.064205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6272384
• LogD (pH = 7.4): 3.0924404
• Log P: 3.2896898
• Molar Refractivity: 128.1145 cm^3
• Polarizability: 49.259132 Å^3
• Polar Surface Area: 54.46 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: 3.86
• LOG S: -5.9
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8