N-cyclopropyl-2-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)oxy]-4-methoxybenzamide

• ChemBase ID: 568201
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C26H36N2O3/c1-26(2)18-5-4-17(23(26)14-18)16-28-12-10-20(11-13-28)31-24-15-21(30-3)8-9-22(24)25(29)27-19-6-7-19/h4,8-9,15,18-20,23H,5-7,10-14,16H2,1-3H3,(H,27,29)/t18-,23-/m0/s1
• InChIKey: BNGLFCOREYCGIX-MBSDFSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.335773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11156954
• LogD (pH = 7.4): 1.7451566
• Log P: 3.2640576
• Molar Refractivity: 123.8575 cm^3
• Polarizability: 47.873363 Å^3
• Polar Surface Area: 50.8 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 4.42
• LOG S: -5.42
• Polar Surface Area: 50.8 Å^2