1-(oxolane-2-carbonyl)-4-[1-(propan-2-yl)piperidine-4-carbonyl]piperazine

• ChemBase ID: 451976
• Molecular Formular: C18H31N3O3
• Molecular Mass: 337.45704
• Monoisotopic Mass: 337.23654187
• SMILES: C(=O)(N1CCN(C(=O)C2OCCC2)CC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C1CCCO1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H31N3O3/c1-14(2)19-7-5-15(6-8-19)17(22)20-9-11-21(12-10-20)18(23)16-4-3-13-24-16/h14-16H,3-13H2,1-2H3
• InChIKey: JUKRIKCPQBHNOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-2-carbonyl)-4-[1-(propan-2-yl)piperidine-4-carbonyl]piperazine
• IUPAC Traditional name: 1-(1-isopropylpiperidine-4-carbonyl)-4-(oxolane-2-carbonyl)piperazine
• Synonyms: 1-[(1-isopropylpiperidin-4-yl)carbonyl]-4-(tetrahydrofuran-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.9292
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.140577
• LogD (pH = 7.4): -1.7316658
• Log P: 0.19471873
• Molar Refractivity: 93.214 cm^3
• Polarizability: 36.349434 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.58
• LOG S: -2.15
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3