N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 532498
• Molecular Formular: C22H30N2O4S
• Molecular Mass: 418.5496
• Monoisotopic Mass: 418.19262845
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCC[C@H]3[C@H]4C=C[C@H](C4)C3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C22H30N2O4S/c1-29(26,27)24-11-8-20(9-12-24)28-21-4-2-3-19(15-21)22(25)23-10-7-18-14-16-5-6-17(18)13-16/h2-6,15-18,20H,7-14H2,1H3,(H,23,25)/t16-,17+,18-/m1/s1
• InChIKey: IZMQMUZKAWKERJ-FGTMMUONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.60167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4233502
• LogD (pH = 7.4): 1.4233503
• Log P: 1.4233503
• Molar Refractivity: 114.0532 cm^3
• Polarizability: 44.360134 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -5.59
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6