3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase ID: 525401
• Molecular Formular: C25H33ClN2O4
• Molecular Mass: 460.99352
• Monoisotopic Mass: 460.21288523
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(CC1)C(O)CC)c1c(Cl)cccc1
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl)O
• InChI: InChI=1S/C25H33ClN2O4/c1-2-21(29)17-11-13-27(14-12-17)22(30)15-25(19-9-5-6-10-20(19)26)16-23(31)28(24(25)32)18-7-3-4-8-18/h5-6,9-10,17-18,21,29H,2-4,7-8,11-16H2,1H3
• InChIKey: BYXHBECXMPWRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• Synonyms: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[4-(1-hydroxypropyl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9042497
• LogD (pH = 7.4): 2.9042497
• Log P: 2.9042497
• Molar Refractivity: 122.9337 cm^3
• Polarizability: 48.139668 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -6.11
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5