3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide

• ChemBase ID: 738088
• Molecular Formular: C20H38N2O2
• Molecular Mass: 338.52792
• Monoisotopic Mass: 338.29332847
• SMILES: N1(CC(CCC=C(C)C)C)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)CC(CCC=C(C)C)C
• InChI: InChI=1S/C20H38N2O2/c1-17(2)6-5-7-18(3)16-22-13-10-19(11-14-22)8-9-20(23)21-12-15-24-4/h6,18-19H,5,7-16H2,1-4H3,(H,21,23)
• InChIKey: YUPSMDLALAOUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• Synonyms: 3-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.857565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31285095
• LogD (pH = 7.4): 0.31407595
• Log P: 3.1702256
• Molar Refractivity: 102.8553 cm^3
• Polarizability: 40.029587 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.74
• LOG S: -3.93
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 10