3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase ID: 542472
• Molecular Formular: C28H35N3O5
• Molecular Mass: 493.5946
• Monoisotopic Mass: 493.25767124
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1CCC(CC1)C(O)CC)c1ccccc1
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)O
• InChI: InChI=1S/C28H35N3O5/c1-2-24(32)21-11-15-30(16-12-21)25(33)18-28(22-8-4-3-5-9-22)19-26(34)31(27(28)35)14-7-17-36-23-10-6-13-29-20-23/h3-6,8-10,13,20-21,24,32H,2,7,11-12,14-19H2,1H3
• InChIKey: YVVIMKKZPUWEJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• Synonyms: 3-{2-[4-(1-hydroxypropyl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955623
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3619823
• LogD (pH = 7.4): 1.4308678
• Log P: 1.4318402
• Molar Refractivity: 134.9764 cm^3
• Polarizability: 52.67443 Å^3
• Polar Surface Area: 100.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.16
• LOG S: -5.72
• Polar Surface Area: 100.04 Å^2
• Rotatable Bonds: 9