3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-(2-ethoxyphenyl)-3-oxopropanamide

• ChemBase ID: 544681
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(N1[C@H](CCC[C@H]1C)C)CC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C18H26N2O3/c1-4-23-16-11-6-5-10-15(16)19-17(21)12-18(22)20-13(2)8-7-9-14(20)3/h5-6,10-11,13-14H,4,7-9,12H2,1-3H3,(H,19,21)/t13-,14+
• InChIKey: JBTBDHABKSRYQF-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-(2-ethoxyphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-(2-ethoxyphenyl)-3-oxopropanamide
• Synonyms: 3-[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]-N-(2-ethoxyphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.157898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.626247
• LogD (pH = 7.4): 2.6262398
• Log P: 2.626247
• Molar Refractivity: 91.0721 cm^3
• Polarizability: 34.783012 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -3.75
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5