1-cyclopropyl-3-{2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 689226
• Molecular Formular: C29H31N5O3
• Molecular Mass: 497.58814
• Monoisotopic Mass: 497.24268988
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(c2n(cnn2)C)CCC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C1CC(C(=O)N1C1CC1)(CC(=O)N1CCCC(C1)c1nncn1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H31N5O3/c1-32-19-30-31-27(32)22-8-5-15-33(18-22)25(35)16-29(17-26(36)34(28(29)37)24-13-14-24)23-11-9-21(10-12-23)20-6-3-2-4-7-20/h2-4,6-7,9-12,19,22,24H,5,8,13-18H2,1H3
• InChIKey: GNJLYPYTFRHTLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-3-{2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-cyclopropyl-3-{2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• Synonyms: 3-(4-biphenylyl)-1-cyclopropyl-3-{2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.578106
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.033806
• LogD (pH = 7.4): 2.0339622
• Log P: 2.0339642
• Molar Refractivity: 140.7286 cm^3
• Polarizability: 54.640182 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.48
• LOG S: -6.85
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 6