3-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase ID: 343260
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CO)CCCC1)c1ccccc1)CCc1ncccc1
• Canonical SMILES: OCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C25H29N3O4/c29-18-21-11-5-7-14-27(21)22(30)16-25(19-8-2-1-3-9-19)17-23(31)28(24(25)32)15-12-20-10-4-6-13-26-20/h1-4,6,8-10,13,21,29H,5,7,11-12,14-18H2
• InChIKey: JGVMIBGTNYKIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• Synonyms: 3-{2-[2-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-1-[2-(2-pyridinyl)ethyl]-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.22913
• LogD (pH = 7.4): 1.2724781
• Log P: 1.273062
• Molar Refractivity: 118.968 cm^3
• Polarizability: 46.465046 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -4.79
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 7