2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 747697
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: N1(C[C@H]([C@@](CC1)(O)CC)O)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)CC(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C18H28N2O4/c1-3-18(23)9-11-20(12-16(18)21)13-17(22)19-10-8-14-4-6-15(24-2)7-5-14/h4-7,16,21,23H,3,8-13H2,1-2H3,(H,19,22)/t16-,18-/m1/s1
• InChIKey: PZUKGJWTJKZYSH-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.389727
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1679033
• LogD (pH = 7.4): 0.21663141
• Log P: 0.37121326
• Molar Refractivity: 92.606 cm^3
• Polarizability: 36.35633 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.6
• LOG S: -3.02
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 7