3-[2-(azonan-1-yl)-2-oxoethyl]-4-(propan-2-yl)piperazin-2-one

• ChemBase ID: 831175
• Molecular Formular: C17H31N3O2
• Molecular Mass: 309.44694
• Monoisotopic Mass: 309.24162725
• SMILES: C1(CC(=O)N2CCCCCCCC2)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCCCCC1)C(C)C
• InChI: InChI=1S/C17H31N3O2/c1-14(2)20-12-9-18-17(22)15(20)13-16(21)19-10-7-5-3-4-6-8-11-19/h14-15H,3-13H2,1-2H3,(H,18,22)
• InChIKey: QILSYIAVMWVCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(azonan-1-yl)-2-oxoethyl]-4-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 3-[2-(azonan-1-yl)-2-oxoethyl]-4-isopropylpiperazin-2-one
• Synonyms: 3-(2-azonan-1-yl-2-oxoethyl)-4-isopropylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.578162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.043724436
• LogD (pH = 7.4): 1.3006036
• Log P: 1.4381782
• Molar Refractivity: 88.0799 cm^3
• Polarizability: 34.527676 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.03
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3