3-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide

• ChemBase ID: 843092
• Molecular Formular: C25H36N2O3
• Molecular Mass: 412.56494
• Monoisotopic Mass: 412.27259302
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H36N2O3/c1-25(2)20-8-7-19(23(25)16-20)17-27-12-9-21(10-13-27)30-22-6-4-5-18(15-22)24(28)26-11-14-29-3/h4-7,15,20-21,23H,8-14,16-17H2,1-3H3,(H,26,28)/t20-,23-/m0/s1
• InChIKey: QRKPYEDKQBSPGJ-REWPJTCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• Synonyms: 3-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)oxy]-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27426842
• LogD (pH = 7.4): 1.3347027
• Log P: 2.909189
• Molar Refractivity: 121.2266 cm^3
• Polarizability: 46.77562 Å^3
• Polar Surface Area: 50.8 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: 4.17
• LOG S: -4.89
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7