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

• ChemBase ID: 335511
• Molecular Formular: C26H38N2O3
• Molecular Mass: 426.59152
• Monoisotopic Mass: 426.28824309
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H38N2O3/c1-26(2)20-7-6-19(22(26)15-20)17-28-13-11-18(12-14-28)5-10-25(29)27-23-9-8-21(30-3)16-24(23)31-4/h6,8-9,16,18,20,22H,5,7,10-15,17H2,1-4H3,(H,27,29)/t20-,22-/m0/s1
• InChIKey: WRFDJSJKROOXST-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62127674
• LogD (pH = 7.4): 1.7107499
• Log P: 4.054877
• Molar Refractivity: 126.9855 cm^3
• Polarizability: 48.811317 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: 4.87
• LOG S: -5.08
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6