1-butyl-4-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

• ChemBase ID: 511843
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCC(CC1)OC)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCC(CC1)OC)c1ccccc1
• InChI: InChI=1S/C22H31N3O4/c1-3-4-12-23-15-16-25(22(28)21(23)27)19(17-8-6-5-7-9-17)20(26)24-13-10-18(29-2)11-14-24/h5-9,18-19H,3-4,10-16H2,1-2H3
• InChIKey: NIQYRTJVLDGMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• IUPAC Traditional name: 1-butyl-4-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• Synonyms: 1-butyl-4-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1854498
• LogD (pH = 7.4): 1.1854498
• Log P: 1.1854498
• Molar Refractivity: 110.108 cm^3
• Polarizability: 42.67073 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -4.31
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7