N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 348776
• Molecular Formular: C26H36N2O4
• Molecular Mass: 440.57504
• Monoisotopic Mass: 440.26750764
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)c1c(OC2CCN(C(=O)COC)CC2)cccc1)(C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H36N2O4/c1-26(2)19-9-8-18(22(26)16-19)10-13-27-25(30)21-6-4-5-7-23(21)32-20-11-14-28(15-12-20)24(29)17-31-3/h4-8,19-20,22H,9-17H2,1-3H3,(H,27,30)/t19-,22-/m0/s1
• InChIKey: APNZZDKHPUXWDD-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.133858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2975984
• LogD (pH = 7.4): 2.2975984
• Log P: 2.2975984
• Molar Refractivity: 125.6627 cm^3
• Polarizability: 48.304108 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: 3.46
• LOG S: -5.51
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7