N-{4-[2-(4-butylpiperazin-1-yl)-2-oxoethoxy]phenyl}propanamide

• ChemBase ID: 776193
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C(=O)COc2ccc(NC(=O)CC)cc2)CCN(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1)C(=O)COc1ccc(cc1)NC(=O)CC
• InChI: InChI=1S/C19H29N3O3/c1-3-5-10-21-11-13-22(14-12-21)19(24)15-25-17-8-6-16(7-9-17)20-18(23)4-2/h6-9H,3-5,10-15H2,1-2H3,(H,20,23)
• InChIKey: PCYPCCWRQHHOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(4-butylpiperazin-1-yl)-2-oxoethoxy]phenyl}propanamide
• IUPAC Traditional name: N-{4-[2-(4-butylpiperazin-1-yl)-2-oxoethoxy]phenyl}propanamide
• Synonyms: N-{4-[2-(4-butylpiperazin-1-yl)-2-oxoethoxy]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.76043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07834748
• LogD (pH = 7.4): 1.6081041
• Log P: 2.0432322
• Molar Refractivity: 99.635 cm^3
• Polarizability: 38.148426 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -4.49
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8