3-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase ID: 697520
• Molecular Formular: C24H28N2O4S
• Molecular Mass: 440.55512
• Monoisotopic Mass: 440.17697839
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(COC)CCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C24H28N2O4S/c1-30-17-18-7-5-11-25(15-18)21(27)13-24(19-8-3-2-4-9-19)14-22(28)26(23(24)29)16-20-10-6-12-31-20/h2-4,6,8-10,12,18H,5,7,11,13-17H2,1H3
• InChIKey: FCQJXUVCRKUOBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• Synonyms: 3-{2-[3-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-1-(2-thienylmethyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.55969
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3284433
• LogD (pH = 7.4): 2.3284435
• Log P: 2.3284435
• Molar Refractivity: 118.9278 cm^3
• Polarizability: 46.101357 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -4.67
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6