N-{4-[4-(4-methoxybutyl)piperazine-1-carbonyl]phenyl}pentanamide

• ChemBase ID: 498667
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C(=O)(N1CCN(CC1)CCCCOC)c1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)N1CCN(CC1)CCCCOC
• InChI: InChI=1S/C21H33N3O3/c1-3-4-7-20(25)22-19-10-8-18(9-11-19)21(26)24-15-13-23(14-16-24)12-5-6-17-27-2/h8-11H,3-7,12-17H2,1-2H3,(H,22,25)
• InChIKey: KBKCMEUFOYBQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(4-methoxybutyl)piperazine-1-carbonyl]phenyl}pentanamide
• IUPAC Traditional name: N-{4-[4-(4-methoxybutyl)piperazine-1-carbonyl]phenyl}pentanamide
• Synonyms: N-(4-{[4-(4-methoxybutyl)piperazin-1-yl]carbonyl}phenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.602767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6073082
• LogD (pH = 7.4): 2.1884263
• Log P: 2.4760883
• Molar Refractivity: 110.2253 cm^3
• Polarizability: 41.627697 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.04
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 10