3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase ID: 382809
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(CC)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: CCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H28N2O4/c1-4-16-7-5-6-12-23(16)19(25)14-21(13-18(24)22(2)20(21)26)15-8-10-17(27-3)11-9-15/h8-11,16H,4-7,12-14H2,1-3H3
• InChIKey: CETAKOHBRYHCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• Synonyms: 3-[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-methyl-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.637411
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8595374
• LogD (pH = 7.4): 1.8595377
• Log P: 1.8595377
• Molar Refractivity: 101.7786 cm^3
• Polarizability: 39.67234 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -3.75
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3