3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase ID: 368534
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(C(=O)CC)CCC1)c1ccccc1)Cc1cnccc1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H29N3O4/c1-2-22(30)20-9-7-13-28(18-20)23(31)14-26(21-10-4-3-5-11-21)15-24(32)29(25(26)33)17-19-8-6-12-27-16-19/h3-6,8,10-12,16,20H,2,7,9,13-15,17-18H2,1H3
• InChIKey: OGUGCHVWEFRTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• Synonyms: 3-[2-oxo-2-(3-propionyl-1-piperidinyl)ethyl]-3-phenyl-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.530415
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9219471
• LogD (pH = 7.4): 1.9927237
• Log P: 1.9937257
• Molar Refractivity: 123.0922 cm^3
• Polarizability: 47.75636 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -4.2
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 6