N-(3-butanamidophenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide

• ChemBase ID: 823454
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C(=O)(N1CCN(CC1)CCOC)Nc1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)N1CCN(CC1)CCOC
• InChI: InChI=1S/C18H28N4O3/c1-3-5-17(23)19-15-6-4-7-16(14-15)20-18(24)22-10-8-21(9-11-22)12-13-25-2/h4,6-7,14H,3,5,8-13H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: IOOOFBIAYIYCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-butanamidophenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-butanamidophenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide
• Synonyms: N-[3-(butyrylamino)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.058924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10343703
• LogD (pH = 7.4): 1.3907417
• Log P: 1.5077218
• Molar Refractivity: 100.5756 cm^3
• Polarizability: 37.456203 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -2.61
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7