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

• ChemBase ID: 672766
• Molecular Formular: C26H38N2O4
• Molecular Mass: 442.59092
• Monoisotopic Mass: 442.28315771
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(Oc2c(C(=O)NCCOC)ccc(c2)OC)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)OC
• InChI: InChI=1S/C26H38N2O4/c1-26(2)19-6-5-18(23(26)15-19)17-28-12-9-20(10-13-28)32-24-16-21(31-4)7-8-22(24)25(29)27-11-14-30-3/h5,7-8,16,19-20,23H,6,9-15,17H2,1-4H3,(H,27,29)/t19-,23-/m0/s1
• InChIKey: KEXRVOOCYCXZQR-CVDCTZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.198497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40099707
• LogD (pH = 7.4): 1.2325704
• Log P: 2.7515175
• Molar Refractivity: 127.6898 cm^3
• Polarizability: 49.294315 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 9

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.13
• LOG S: -4.75
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7