N-[4-(4-butyl-3-oxopiperazine-1-carbonyl)phenyl]cyclobutanecarboxamide

• ChemBase ID: 583302
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)c2ccc(NC(=O)C3CCC3)cc2)CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C20H27N3O3/c1-2-3-11-22-12-13-23(14-18(22)24)20(26)16-7-9-17(10-8-16)21-19(25)15-5-4-6-15/h7-10,15H,2-6,11-14H2,1H3,(H,21,25)
• InChIKey: QSFVUJQGTNEAIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-butyl-3-oxopiperazine-1-carbonyl)phenyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[4-(4-butyl-3-oxopiperazine-1-carbonyl)phenyl]cyclobutanecarboxamide
• Synonyms: N-{4-[(4-butyl-3-oxopiperazin-1-yl)carbonyl]phenyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.453857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0040803
• LogD (pH = 7.4): 2.00408
• Log P: 2.0040803
• Molar Refractivity: 101.3978 cm^3
• Polarizability: 38.061947 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -4.59
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6