1-{2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}piperidine-4-carboxamide

• ChemBase ID: 377717
• Molecular Formular: C25H33N3O4
• Molecular Mass: 439.54722
• Monoisotopic Mass: 439.24710655
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(C(=O)N)CC1)c1ccccc1)CC1CCCCC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C25H33N3O4/c26-23(31)19-11-13-27(14-12-19)21(29)15-25(20-9-5-2-6-10-20)16-22(30)28(24(25)32)17-18-7-3-1-4-8-18/h2,5-6,9-10,18-19H,1,3-4,7-8,11-17H2,(H2,26,31)
• InChIKey: NEHQCOIQCGXBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}piperidine-4-carboxamide
• Synonyms: 1-{[1-(cyclohexylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]acetyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.909492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6081966
• LogD (pH = 7.4): 1.6081967
• Log P: 1.6081967
• Molar Refractivity: 120.1797 cm^3
• Polarizability: 46.846436 Å^3
• Polar Surface Area: 100.78 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: 1.58
• LOG S: -4.17
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 6