N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 741169
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: N1(C(=O)CCNC(=O)COc2ccc(C(=O)CC)cc2)CCN(CC1)C(C)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCC(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H31N3O4/c1-4-19(25)17-5-7-18(8-6-17)28-15-20(26)22-10-9-21(27)24-13-11-23(12-14-24)16(2)3/h5-8,16H,4,9-15H2,1-3H3,(H,22,26)
• InChIKey: ZQZGNXOEJNTLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1534716
• LogD (pH = 7.4): 0.5248463
• Log P: 0.9443828
• Molar Refractivity: 107.9715 cm^3
• Polarizability: 41.90574 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -4.18
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 9