1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase ID: 433085
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S(=O)(=O)(N1CCN(C(=O)COCC2OCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1ccccc1)COCC1CCCCO1
• InChI: InChI=1S/C18H26N2O5S/c21-18(15-24-14-16-6-4-5-13-25-16)19-9-11-20(12-10-19)26(22,23)17-7-2-1-3-8-17/h1-3,7-8,16H,4-6,9-15H2
• InChIKey: DENBYBUSQNDUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC Traditional name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
• Synonyms: 1-(phenylsulfonyl)-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.794724
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7896788
• LogD (pH = 7.4): 0.7896788
• Log P: 0.7896788
• Molar Refractivity: 97.6397 cm^3
• Polarizability: 38.897583 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.49
• LOG S: -3.26
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5